GENERAL INFO

Title: 000146731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78469
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: -762.551688848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8359 -4.4802 0.0045 4.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5887 -88.1006 -109.7180 -1.8071 0.0226 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -762.551656057 Eh
Zero-point correction 0.231748 Eh
Thermal correction to Energy 0.245490 Eh
Thermal correction to Enthalpy 0.246434 Eh
Thermal correction to Gibbs Free Energy 0.190401 Eh
Sum of electronic and zero-point Energies -762.319908 Eh
Sum of electronic and thermal Energies -762.306166 Eh
Sum of electronic and thermal Enthalpies -762.305222 Eh
Sum of electronic and thermal Free Energies -762.361255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6802 -4.5408 0.0045 4.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0464 -88.8247 -109.7176 -2.1175 0.0218 -0.0041

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