GENERAL INFO

Title: 000042070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26995
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: -632.317890108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1916 -0.7631 0.2056 2.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4185 -76.3149 -89.8766 1.3054 0.4258 -9.0809

JOB |

Energies

Energy Value Units
SCF Done: -632.317846041 Eh
Zero-point correction 0.226223 Eh
Thermal correction to Energy 0.239530 Eh
Thermal correction to Enthalpy 0.240474 Eh
Thermal correction to Gibbs Free Energy 0.186380 Eh
Sum of electronic and zero-point Energies -632.091623 Eh
Sum of electronic and thermal Energies -632.078316 Eh
Sum of electronic and thermal Enthalpies -632.077372 Eh
Sum of electronic and thermal Free Energies -632.131466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1664 0.8378 0.1872 2.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1767 -71.7795 -94.4640 -1.0592 -0.5584 -1.1499

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