GENERAL INFO

Title: 000135644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -915.946797371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6953 -0.0008 1.5418 3.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5454 -112.8232 -123.8835 0.0104 -8.8424 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -915.946801975 Eh
Zero-point correction 0.277212 Eh
Thermal correction to Energy 0.293550 Eh
Thermal correction to Enthalpy 0.294494 Eh
Thermal correction to Gibbs Free Energy 0.233207 Eh
Sum of electronic and zero-point Energies -915.669590 Eh
Sum of electronic and thermal Energies -915.653252 Eh
Sum of electronic and thermal Enthalpies -915.652308 Eh
Sum of electronic and thermal Free Energies -915.713595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7313 -0.0039 -1.4767 3.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5687 -112.8228 -124.3637 -0.0144 -8.4322 0.0158

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