GENERAL INFO

Title: 000090252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 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: -958.742648628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8490 1.7550 -1.9185 3.1905

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2345 -128.0822 -141.4646 0.9200 8.1076 0.7075

JOB |

Energies

Energy Value Units
SCF Done: -958.742628562 Eh
Zero-point correction 0.371896 Eh
Thermal correction to Energy 0.392134 Eh
Thermal correction to Enthalpy 0.393079 Eh
Thermal correction to Gibbs Free Energy 0.319914 Eh
Sum of electronic and zero-point Energies -958.370732 Eh
Sum of electronic and thermal Energies -958.350494 Eh
Sum of electronic and thermal Enthalpies -958.349550 Eh
Sum of electronic and thermal Free Energies -958.422715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0228 -2.4849 1.7193 3.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5390 -127.9502 -142.4313 -1.1240 -4.9771 4.7696

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