GENERAL INFO

Title: 000042055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -996.789757241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 -1.8611 2.7198 3.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1995 -134.6011 -145.2125 11.3869 -0.7024 2.3579

JOB |

Energies

Energy Value Units
SCF Done: -996.789785673 Eh
Zero-point correction 0.379607 Eh
Thermal correction to Energy 0.399793 Eh
Thermal correction to Enthalpy 0.400737 Eh
Thermal correction to Gibbs Free Energy 0.329845 Eh
Sum of electronic and zero-point Energies -996.410179 Eh
Sum of electronic and thermal Energies -996.389993 Eh
Sum of electronic and thermal Enthalpies -996.389049 Eh
Sum of electronic and thermal Free Energies -996.459941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8634 -1.4864 -2.8490 3.7146

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4990 -132.2583 -145.4103 -11.8649 -2.1652 -1.0496

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