GENERAL INFO

Title: 000047106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1033.94213814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7356 -2.0775 -0.6427 2.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2160 -136.4783 -146.1283 1.8405 1.1145 -0.7228

JOB |

Energies

Energy Value Units
SCF Done: -1033.94211002 Eh
Zero-point correction 0.379513 Eh
Thermal correction to Energy 0.400084 Eh
Thermal correction to Enthalpy 0.401029 Eh
Thermal correction to Gibbs Free Energy 0.327888 Eh
Sum of electronic and zero-point Energies -1033.562597 Eh
Sum of electronic and thermal Energies -1033.542026 Eh
Sum of electronic and thermal Enthalpies -1033.541081 Eh
Sum of electronic and thermal Free Energies -1033.614222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7266 2.1150 0.5361 2.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1337 -136.4874 -146.0612 -1.4717 -0.6653 -1.1573

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