GENERAL INFO

Title: 000292145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -938.614910092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6337 2.4042 6.1312 8.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9709 -112.8008 -128.6829 10.3926 14.8180 0.4337

JOB |

Energies

Energy Value Units
SCF Done: -938.614882880 Eh
Zero-point correction 0.336049 Eh
Thermal correction to Energy 0.357878 Eh
Thermal correction to Enthalpy 0.358822 Eh
Thermal correction to Gibbs Free Energy 0.283198 Eh
Sum of electronic and zero-point Energies -938.278834 Eh
Sum of electronic and thermal Energies -938.257005 Eh
Sum of electronic and thermal Enthalpies -938.256060 Eh
Sum of electronic and thermal Free Energies -938.331684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7469 -5.8728 2.7965 8.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9090 -119.0757 -121.9020 17.5139 -3.0006 8.8584

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