GENERAL INFO

Title: 000054975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 4
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: -995.126805569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2499 2.3633 0.2019 2.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6340 -125.6803 -129.8044 -1.0075 -20.0425 5.9947

JOB |

Energies

Energy Value Units
SCF Done: -995.126772551 Eh
Zero-point correction 0.375928 Eh
Thermal correction to Energy 0.399368 Eh
Thermal correction to Enthalpy 0.400312 Eh
Thermal correction to Gibbs Free Energy 0.319493 Eh
Sum of electronic and zero-point Energies -994.750845 Eh
Sum of electronic and thermal Energies -994.727405 Eh
Sum of electronic and thermal Enthalpies -994.726461 Eh
Sum of electronic and thermal Free Energies -994.807279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 2.2877 0.4532 2.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4530 -127.5004 -130.8842 -1.8615 -17.7896 8.3226

Report data Creative Commons License
This HTML file Creative Commons License