GENERAL INFO

Title: 000253813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.389720931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2482 0.3508 -1.1216 1.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9739 -66.3990 -67.0232 -2.5231 3.0292 3.2464

JOB |

Energies

Energy Value Units
SCF Done: -518.389721701 Eh
Zero-point correction 0.223365 Eh
Thermal correction to Energy 0.235524 Eh
Thermal correction to Enthalpy 0.236468 Eh
Thermal correction to Gibbs Free Energy 0.185131 Eh
Sum of electronic and zero-point Energies -518.166357 Eh
Sum of electronic and thermal Energies -518.154197 Eh
Sum of electronic and thermal Enthalpies -518.153253 Eh
Sum of electronic and thermal Free Energies -518.204591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2619 0.3015 -1.1326 1.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8725 -66.1640 -67.3479 -2.3691 3.1104 3.2547

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