GENERAL INFO

Title: 000127008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -686.408226625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0845 -0.8582 0.4257 3.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8322 -78.1853 -98.6980 16.0862 -0.8897 -2.0782

JOB |

Energies

Energy Value Units
SCF Done: -686.408207677 Eh
Zero-point correction 0.220718 Eh
Thermal correction to Energy 0.234077 Eh
Thermal correction to Enthalpy 0.235021 Eh
Thermal correction to Gibbs Free Energy 0.179119 Eh
Sum of electronic and zero-point Energies -686.187490 Eh
Sum of electronic and thermal Energies -686.174131 Eh
Sum of electronic and thermal Enthalpies -686.173187 Eh
Sum of electronic and thermal Free Energies -686.229089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1203 -0.7283 0.4071 3.2299

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8337 -79.5638 -98.4971 16.3636 -1.5657 -2.7660

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