GENERAL INFO

Title: 000034764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26960
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: -975.020868556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 3.1242 1.0811 3.3207

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1414 -121.8821 -137.8929 -10.9728 -2.8661 -4.2479

JOB |

Energies

Energy Value Units
SCF Done: -975.020877744 Eh
Zero-point correction 0.292146 Eh
Thermal correction to Energy 0.310714 Eh
Thermal correction to Enthalpy 0.311658 Eh
Thermal correction to Gibbs Free Energy 0.244194 Eh
Sum of electronic and zero-point Energies -974.728732 Eh
Sum of electronic and thermal Energies -974.710164 Eh
Sum of electronic and thermal Enthalpies -974.709219 Eh
Sum of electronic and thermal Free Energies -974.776684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2974 -3.1975 -0.8446 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2384 -122.9480 -136.9493 11.1686 2.5861 -5.0382

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