GENERAL INFO

Title: /AB-DB Carbapenems - LK-157 -1 Carbapenems - LK-157 -1 opt-freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/500243
Program: Gaussian 16 ES64L-G16RevA.03
Author: Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia
Formula: C14H16NO4
Calculation type: Geometry optimization Minimum
Method(s): B3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -898.884612191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8187 17.0069 4.0353 18.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9970 -162.1079 -112.3893 1.3542 -1.3588 -9.3569

JOB |

Energies

Energy Value Units
SCF Done: -898.884612191 Eh
Zero-point correction 0.281989 Eh
Thermal correction to Energy 0.299716 Eh
Thermal correction to Enthalpy 0.300661 Eh
Thermal correction to Gibbs Free Energy 0.235626 Eh
Sum of electronic and zero-point Energies -898.602623 Eh
Sum of electronic and thermal Energies -898.584896 Eh
Sum of electronic and thermal Enthalpies -898.583952 Eh
Sum of electronic and thermal Free Energies -898.648987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8187 17.0070 4.0353 18.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9969 -162.1080 -112.3893 1.3542 -1.3588 -9.3569

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