GENERAL INFO

Title: 000223422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2
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: -480.341489562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7519 -2.8598 2.0712 5.1521

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0634 -63.6408 -60.3219 -3.6645 1.7349 -0.4074

JOB |

Energies

Energy Value Units
SCF Done: -480.341486290 Eh
Zero-point correction 0.215689 Eh
Thermal correction to Energy 0.228276 Eh
Thermal correction to Enthalpy 0.229220 Eh
Thermal correction to Gibbs Free Energy 0.175672 Eh
Sum of electronic and zero-point Energies -480.125797 Eh
Sum of electronic and thermal Energies -480.113210 Eh
Sum of electronic and thermal Enthalpies -480.112266 Eh
Sum of electronic and thermal Free Energies -480.165814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7436 2.9662 1.9320 5.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2195 -64.1890 -60.1890 -4.1962 -1.4093 0.4774

Report data Creative Commons License
This HTML file Creative Commons License