GENERAL INFO

Title: 000147978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 1 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: -978.355012821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3598 -0.1055 -2.7781 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4636 -135.7471 -124.0797 -2.1159 15.8741 10.6880

JOB |

Energies

Energy Value Units
SCF Done: -978.354816339 Eh
Zero-point correction 0.344911 Eh
Thermal correction to Energy 0.364414 Eh
Thermal correction to Enthalpy 0.365358 Eh
Thermal correction to Gibbs Free Energy 0.295246 Eh
Sum of electronic and zero-point Energies -978.009905 Eh
Sum of electronic and thermal Energies -977.990403 Eh
Sum of electronic and thermal Enthalpies -977.989458 Eh
Sum of electronic and thermal Free Energies -978.059570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0398 -1.8200 -2.1320 2.8035

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6324 -121.4128 -142.2077 9.3675 12.8925 6.5512

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