GENERAL INFO

Title: 000088730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -632.318336530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5049 0.9472 0.8119 1.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4988 -79.1606 -89.6846 5.9120 3.7842 -1.7753

JOB |

Energies

Energy Value Units
SCF Done: -632.318317719 Eh
Zero-point correction 0.224763 Eh
Thermal correction to Energy 0.237602 Eh
Thermal correction to Enthalpy 0.238546 Eh
Thermal correction to Gibbs Free Energy 0.184515 Eh
Sum of electronic and zero-point Energies -632.093554 Eh
Sum of electronic and thermal Energies -632.080716 Eh
Sum of electronic and thermal Enthalpies -632.079771 Eh
Sum of electronic and thermal Free Energies -632.133803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4882 0.6967 1.0429 1.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3085 -79.1860 -89.9635 4.5508 5.3144 1.1469

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