GENERAL INFO

Title: 000044374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 N 1 O 2
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: -972.625616135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7184 5.5580 0.0032 7.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0075 -128.0873 -137.3068 -16.4642 -0.0292 -0.0068

JOB |

Energies

Energy Value Units
SCF Done: -972.625634310 Eh
Zero-point correction 0.250841 Eh
Thermal correction to Energy 0.265033 Eh
Thermal correction to Enthalpy 0.265977 Eh
Thermal correction to Gibbs Free Energy 0.210230 Eh
Sum of electronic and zero-point Energies -972.374794 Eh
Sum of electronic and thermal Energies -972.360601 Eh
Sum of electronic and thermal Enthalpies -972.359657 Eh
Sum of electronic and thermal Free Energies -972.415405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8982 -5.4003 -0.0032 7.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4971 -126.3348 -137.3068 16.2590 0.0289 -0.0054

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