GENERAL INFO

Title: 000097737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -995.815440096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4880 -0.9786 -0.0624 1.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1323 -136.1680 -132.9655 0.2162 -3.7858 -5.9490

JOB |

Energies

Energy Value Units
SCF Done: -995.815291158 Eh
Zero-point correction 0.373232 Eh
Thermal correction to Energy 0.392007 Eh
Thermal correction to Enthalpy 0.392952 Eh
Thermal correction to Gibbs Free Energy 0.324791 Eh
Sum of electronic and zero-point Energies -995.442059 Eh
Sum of electronic and thermal Energies -995.423284 Eh
Sum of electronic and thermal Enthalpies -995.422339 Eh
Sum of electronic and thermal Free Energies -995.490500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4887 0.9576 -0.2124 1.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1754 -134.3136 -134.8367 0.7526 3.6359 6.1587

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