GENERAL INFO

Title: 000189736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116864
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: -996.819890687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5381 1.1674 -1.5741 3.2067

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9138 -123.6947 -146.0177 8.4573 -4.5696 6.7121

JOB |

Energies

Energy Value Units
SCF Done: -996.819750908 Eh
Zero-point correction 0.378485 Eh
Thermal correction to Energy 0.399612 Eh
Thermal correction to Enthalpy 0.400556 Eh
Thermal correction to Gibbs Free Energy 0.326168 Eh
Sum of electronic and zero-point Energies -996.441266 Eh
Sum of electronic and thermal Energies -996.420139 Eh
Sum of electronic and thermal Enthalpies -996.419195 Eh
Sum of electronic and thermal Free Energies -996.493583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8907 1.9165 -1.7435 3.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7012 -124.7807 -147.2819 -8.8159 6.6384 2.4333

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