GENERAL INFO

Title: 000059139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 1
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: -594.251445479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1973 1.1399 0.6306 2.5544

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6826 -70.4972 -84.9918 -8.9437 -1.8199 1.5750

JOB |

Energies

Energy Value Units
SCF Done: -594.251402839 Eh
Zero-point correction 0.221094 Eh
Thermal correction to Energy 0.233665 Eh
Thermal correction to Enthalpy 0.234609 Eh
Thermal correction to Gibbs Free Energy 0.182662 Eh
Sum of electronic and zero-point Energies -594.030309 Eh
Sum of electronic and thermal Energies -594.017738 Eh
Sum of electronic and thermal Enthalpies -594.016793 Eh
Sum of electronic and thermal Free Energies -594.068741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3917 -0.7670 0.4663 2.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0736 -73.8529 -85.3731 -10.5057 0.7033 0.0881

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