GENERAL INFO

Title: 000264160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.422752839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5503 2.6141 4.7414 9.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1052 -86.5586 -91.9807 -7.7224 -12.3208 3.8281

JOB |

Energies

Energy Value Units
SCF Done: -669.422775628 Eh
Zero-point correction 0.224283 Eh
Thermal correction to Energy 0.238045 Eh
Thermal correction to Enthalpy 0.238990 Eh
Thermal correction to Gibbs Free Energy 0.183186 Eh
Sum of electronic and zero-point Energies -669.198492 Eh
Sum of electronic and thermal Energies -669.184730 Eh
Sum of electronic and thermal Enthalpies -669.183786 Eh
Sum of electronic and thermal Free Energies -669.239590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3322 -5.6751 0.6011 9.2914

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3926 -86.5766 -91.9336 -13.3950 1.7516 0.7863

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