GENERAL INFO

Title: 000006867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3298
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: -669.415417961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6556 4.7897 -0.5570 8.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2313 -88.9052 -91.6509 -18.7896 1.4230 0.6091

JOB |

Energies

Energy Value Units
SCF Done: -669.415406792 Eh
Zero-point correction 0.223140 Eh
Thermal correction to Energy 0.237275 Eh
Thermal correction to Enthalpy 0.238219 Eh
Thermal correction to Gibbs Free Energy 0.182486 Eh
Sum of electronic and zero-point Energies -669.192267 Eh
Sum of electronic and thermal Energies -669.178132 Eh
Sum of electronic and thermal Enthalpies -669.177187 Eh
Sum of electronic and thermal Free Energies -669.232921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5470 4.9685 0.0057 8.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6696 -89.8887 -91.5311 19.0499 0.0133 0.0012

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