GENERAL INFO

Title: 000032039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 2
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: -518.325636906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7418 0.9772 1.4869 1.9277

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8509 -72.7546 -66.9332 2.2425 -3.7195 0.2585

JOB |

Energies

Energy Value Units
SCF Done: -518.325674206 Eh
Zero-point correction 0.220779 Eh
Thermal correction to Energy 0.233851 Eh
Thermal correction to Enthalpy 0.234795 Eh
Thermal correction to Gibbs Free Energy 0.179159 Eh
Sum of electronic and zero-point Energies -518.104895 Eh
Sum of electronic and thermal Energies -518.091824 Eh
Sum of electronic and thermal Enthalpies -518.090879 Eh
Sum of electronic and thermal Free Energies -518.146515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7556 -1.3409 1.1603 1.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9914 -72.0634 -67.4238 0.9190 4.2967 -1.8773

Report data Creative Commons License
This HTML file Creative Commons License