GENERAL INFO

Title: 000055181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34337
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: -975.091774669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5356 3.9402 -0.3589 4.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4179 -116.4199 -138.1767 9.0359 -1.0076 -1.5544

JOB |

Energies

Energy Value Units
SCF Done: -975.091809059 Eh
Zero-point correction 0.292392 Eh
Thermal correction to Energy 0.311404 Eh
Thermal correction to Enthalpy 0.312348 Eh
Thermal correction to Gibbs Free Energy 0.243644 Eh
Sum of electronic and zero-point Energies -974.799417 Eh
Sum of electronic and thermal Energies -974.780405 Eh
Sum of electronic and thermal Enthalpies -974.779461 Eh
Sum of electronic and thermal Free Energies -974.848165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5983 3.9314 -0.0236 4.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2680 -116.2550 -138.2805 8.5558 -0.4079 0.1224

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