GENERAL INFO

Title: 000233202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -972.990675080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9537 2.8617 -0.6519 9.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4813 -131.6152 -117.4622 -25.5690 -1.4190 -1.3411

JOB |

Energies

Energy Value Units
SCF Done: -972.990652124 Eh
Zero-point correction 0.275095 Eh
Thermal correction to Energy 0.294684 Eh
Thermal correction to Enthalpy 0.295628 Eh
Thermal correction to Gibbs Free Energy 0.222298 Eh
Sum of electronic and zero-point Energies -972.715557 Eh
Sum of electronic and thermal Energies -972.695968 Eh
Sum of electronic and thermal Enthalpies -972.695024 Eh
Sum of electronic and thermal Free Energies -972.768354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0626 2.5480 -0.3917 9.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6019 -130.1360 -117.5876 -24.9559 -1.3263 -1.6536

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