GENERAL INFO

Title: 000052975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33655
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: -1033.87264603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0348 5.1224 -0.8399 5.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8058 -145.4258 -138.8260 1.0074 -6.1332 -2.2445

JOB |

Energies

Energy Value Units
SCF Done: -1033.87249683 Eh
Zero-point correction 0.373534 Eh
Thermal correction to Energy 0.396908 Eh
Thermal correction to Enthalpy 0.397852 Eh
Thermal correction to Gibbs Free Energy 0.318712 Eh
Sum of electronic and zero-point Energies -1033.498963 Eh
Sum of electronic and thermal Energies -1033.475589 Eh
Sum of electronic and thermal Enthalpies -1033.474645 Eh
Sum of electronic and thermal Free Energies -1033.553785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5697 -4.9480 0.0355 5.5756

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6576 -144.9406 -139.2397 -1.5724 7.5064 2.7885

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