GENERAL INFO

Title: 000124477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90783
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: -686.426067633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8553 -1.7102 -0.0025 2.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6943 -80.6256 -98.4169 3.8701 -0.0105 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -686.426080231 Eh
Zero-point correction 0.221260 Eh
Thermal correction to Energy 0.234285 Eh
Thermal correction to Enthalpy 0.235229 Eh
Thermal correction to Gibbs Free Energy 0.181576 Eh
Sum of electronic and zero-point Energies -686.204820 Eh
Sum of electronic and thermal Energies -686.191795 Eh
Sum of electronic and thermal Enthalpies -686.190851 Eh
Sum of electronic and thermal Free Energies -686.244504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8857 1.6767 0.0040 2.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9243 -80.7538 -98.4169 -4.1552 0.0043 0.0080

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