GENERAL INFO

Title: 000007595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4269
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: -686.436391495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -4.0709 0.0000 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8430 -80.0958 -101.7618 0.0024 -0.0003 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -686.436391495 Eh
Zero-point correction 0.221476 Eh
Thermal correction to Energy 0.234865 Eh
Thermal correction to Enthalpy 0.235809 Eh
Thermal correction to Gibbs Free Energy 0.179909 Eh
Sum of electronic and zero-point Energies -686.214915 Eh
Sum of electronic and thermal Energies -686.201526 Eh
Sum of electronic and thermal Enthalpies -686.200582 Eh
Sum of electronic and thermal Free Energies -686.256483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -4.0709 0.0000 4.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8430 -80.0845 -101.7618 -0.0016 -0.0003 0.0011

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