GENERAL INFO

Title: 000092849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1071.16910681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1905 4.1821 0.0418 4.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2080 -100.3708 -150.5650 -1.5237 -0.1197 0.3377

JOB |

Energies

Energy Value Units
SCF Done: -1071.16910871 Eh
Zero-point correction 0.372048 Eh
Thermal correction to Energy 0.394370 Eh
Thermal correction to Enthalpy 0.395314 Eh
Thermal correction to Gibbs Free Energy 0.318282 Eh
Sum of electronic and zero-point Energies -1070.797061 Eh
Sum of electronic and thermal Energies -1070.774739 Eh
Sum of electronic and thermal Enthalpies -1070.773795 Eh
Sum of electronic and thermal Free Energies -1070.850827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.6847 0.0069 3.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.1950 -101.2142 -150.5568 0.0034 1.2217 0.0024

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