GENERAL INFO

Title: 000154530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -977.417841575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3962 0.6038 0.0898 8.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8859 -121.8408 -134.4804 -6.0991 -1.1467 -0.2558

JOB |

Energies

Energy Value Units
SCF Done: -977.417837292 Eh
Zero-point correction 0.342013 Eh
Thermal correction to Energy 0.359923 Eh
Thermal correction to Enthalpy 0.360867 Eh
Thermal correction to Gibbs Free Energy 0.296483 Eh
Sum of electronic and zero-point Energies -977.075824 Eh
Sum of electronic and thermal Energies -977.057914 Eh
Sum of electronic and thermal Enthalpies -977.056970 Eh
Sum of electronic and thermal Free Energies -977.121354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3919 0.6601 -0.0823 8.4183

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4480 -121.8965 -134.4777 6.2668 -1.0726 0.2481

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