GENERAL INFO

Title: 000040230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25754
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: -669.393730099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5520 4.9180 0.0130 5.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6396 -78.7852 -91.8365 -16.9695 -0.0474 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -669.393754964 Eh
Zero-point correction 0.222281 Eh
Thermal correction to Energy 0.236815 Eh
Thermal correction to Enthalpy 0.237759 Eh
Thermal correction to Gibbs Free Energy 0.179576 Eh
Sum of electronic and zero-point Energies -669.171474 Eh
Sum of electronic and thermal Energies -669.156940 Eh
Sum of electronic and thermal Enthalpies -669.155996 Eh
Sum of electronic and thermal Free Energies -669.214179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3769 -4.9700 0.0046 5.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9256 -80.0600 -91.8365 -16.2699 0.0198 0.0049

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