GENERAL INFO

Title: 000177706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105063
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: -995.114606766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5272 -1.2171 -0.7020 3.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0435 -122.2935 -136.9318 7.1545 -4.5221 -4.0764

JOB |

Energies

Energy Value Units
SCF Done: -995.114451595 Eh
Zero-point correction 0.378012 Eh
Thermal correction to Energy 0.398685 Eh
Thermal correction to Enthalpy 0.399630 Eh
Thermal correction to Gibbs Free Energy 0.328395 Eh
Sum of electronic and zero-point Energies -994.736440 Eh
Sum of electronic and thermal Energies -994.715766 Eh
Sum of electronic and thermal Enthalpies -994.714822 Eh
Sum of electronic and thermal Free Energies -994.786057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4969 -1.1896 -0.8774 3.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6562 -121.9006 -137.9065 8.3215 -3.2319 -1.0050

Report data Creative Commons License
This HTML file Creative Commons License