GENERAL INFO

Title: 000044733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28611
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: -996.802133559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0746 1.6639 2.8697 3.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6982 -130.0962 -150.5123 6.8394 -6.0796 1.1191

JOB |

Energies

Energy Value Units
SCF Done: -996.802143260 Eh
Zero-point correction 0.377064 Eh
Thermal correction to Energy 0.399046 Eh
Thermal correction to Enthalpy 0.399990 Eh
Thermal correction to Gibbs Free Energy 0.323846 Eh
Sum of electronic and zero-point Energies -996.425079 Eh
Sum of electronic and thermal Energies -996.403098 Eh
Sum of electronic and thermal Enthalpies -996.402153 Eh
Sum of electronic and thermal Free Energies -996.478298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 -1.3085 3.0487 3.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1380 -130.8775 -150.1790 7.0904 3.5855 -3.8614

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