GENERAL INFO

Title: 000154457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -975.028951809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3566 0.9988 -0.0329 7.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9373 -114.5085 -136.1460 3.8572 -0.0933 -0.3490

JOB |

Energies

Energy Value Units
SCF Done: -975.028891711 Eh
Zero-point correction 0.296988 Eh
Thermal correction to Energy 0.312905 Eh
Thermal correction to Enthalpy 0.313849 Eh
Thermal correction to Gibbs Free Energy 0.254407 Eh
Sum of electronic and zero-point Energies -974.731903 Eh
Sum of electronic and thermal Energies -974.715987 Eh
Sum of electronic and thermal Enthalpies -974.715043 Eh
Sum of electronic and thermal Free Energies -974.774485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3322 1.1637 -0.0273 7.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2106 -114.6460 -136.1461 4.5148 -0.0821 -0.3054

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