GENERAL INFO

Title: 000214418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O
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: -958.740602894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0236 1.5615 -0.4219 1.6177

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2090 -131.6803 -132.7127 -5.5463 -4.8188 -6.7282

JOB |

Energies

Energy Value Units
SCF Done: -958.740502983 Eh
Zero-point correction 0.370157 Eh
Thermal correction to Energy 0.391817 Eh
Thermal correction to Enthalpy 0.392761 Eh
Thermal correction to Gibbs Free Energy 0.316171 Eh
Sum of electronic and zero-point Energies -958.370346 Eh
Sum of electronic and thermal Energies -958.348686 Eh
Sum of electronic and thermal Enthalpies -958.347742 Eh
Sum of electronic and thermal Free Energies -958.424332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2661 1.5630 -0.3203 1.6175

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8808 -126.8213 -138.8592 0.5645 -4.2664 4.3927

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