GENERAL INFO

Title: 000052897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33665
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: -669.443330995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9504 -1.1464 0.5459 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6979 -72.2817 -91.0470 -7.7215 -6.2133 -4.1095

JOB |

Energies

Energy Value Units
SCF Done: -669.443332000 Eh
Zero-point correction 0.223256 Eh
Thermal correction to Energy 0.237753 Eh
Thermal correction to Enthalpy 0.238697 Eh
Thermal correction to Gibbs Free Energy 0.180447 Eh
Sum of electronic and zero-point Energies -669.220076 Eh
Sum of electronic and thermal Energies -669.205579 Eh
Sum of electronic and thermal Enthalpies -669.204635 Eh
Sum of electronic and thermal Free Energies -669.262885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9692 -1.1284 -0.5153 2.3273

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2025 -72.2798 -91.3445 7.8510 -6.3619 3.6373

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