GENERAL INFO

Title: 000095380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61024
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: -669.450197034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0932 -0.2619 -0.3163 2.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0199 -98.8049 -89.1203 -1.4839 -1.3479 -0.1960

JOB |

Energies

Energy Value Units
SCF Done: -669.450193685 Eh
Zero-point correction 0.224081 Eh
Thermal correction to Energy 0.237912 Eh
Thermal correction to Enthalpy 0.238856 Eh
Thermal correction to Gibbs Free Energy 0.183331 Eh
Sum of electronic and zero-point Energies -669.226112 Eh
Sum of electronic and thermal Energies -669.212282 Eh
Sum of electronic and thermal Enthalpies -669.211338 Eh
Sum of electronic and thermal Free Energies -669.266862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0932 -0.2457 0.3285 2.1330

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3847 -98.7904 -89.1529 1.3765 -1.4500 0.5645

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