GENERAL INFO

Title: 000077846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 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: -861.830802087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6242 1.2721 0.0018 7.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3805 -103.4883 -112.2396 -8.0375 -0.0187 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -861.830802782 Eh
Zero-point correction 0.281789 Eh
Thermal correction to Energy 0.298259 Eh
Thermal correction to Enthalpy 0.299203 Eh
Thermal correction to Gibbs Free Energy 0.235029 Eh
Sum of electronic and zero-point Energies -861.549014 Eh
Sum of electronic and thermal Energies -861.532544 Eh
Sum of electronic and thermal Enthalpies -861.531600 Eh
Sum of electronic and thermal Free Energies -861.595774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6187 -1.3042 0.0018 7.7295

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8149 -103.5584 -112.2396 -8.2263 0.0189 0.0049

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