GENERAL INFO

Title: 000177746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -762.536391713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3832 1.6259 0.8726 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2728 -108.2219 -106.8238 -3.0522 -1.4166 -0.9687

JOB |

Energies

Energy Value Units
SCF Done: -762.536396826 Eh
Zero-point correction 0.233331 Eh
Thermal correction to Energy 0.247080 Eh
Thermal correction to Enthalpy 0.248024 Eh
Thermal correction to Gibbs Free Energy 0.192133 Eh
Sum of electronic and zero-point Energies -762.303066 Eh
Sum of electronic and thermal Energies -762.289317 Eh
Sum of electronic and thermal Enthalpies -762.288373 Eh
Sum of electronic and thermal Free Energies -762.344264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4215 -1.6206 0.8195 2.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4180 -108.0522 -106.7728 -3.6117 1.5386 0.8759

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