GENERAL INFO

Title: 000022717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -669.354887860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6714 -2.2204 -0.6088 2.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1654 -81.8636 -88.8817 -0.5382 1.4900 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -669.354900799 Eh
Zero-point correction 0.220144 Eh
Thermal correction to Energy 0.235155 Eh
Thermal correction to Enthalpy 0.236099 Eh
Thermal correction to Gibbs Free Energy 0.177550 Eh
Sum of electronic and zero-point Energies -669.134757 Eh
Sum of electronic and thermal Energies -669.119746 Eh
Sum of electronic and thermal Enthalpies -669.118802 Eh
Sum of electronic and thermal Free Energies -669.177351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6906 -2.2669 -0.3683 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2324 -81.9883 -88.8047 -0.0774 1.2617 -0.6425

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