GENERAL INFO

Title: 000298426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO
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: -904.651699238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9260 -1.6124 1.2786 2.8185

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0792 -124.4941 -124.4990 -2.1741 2.1126 -3.9484

JOB |

Energies

Energy Value Units
SCF Done: -904.651685729 Eh
Zero-point correction 0.381101 Eh
Thermal correction to Energy 0.399897 Eh
Thermal correction to Enthalpy 0.400841 Eh
Thermal correction to Gibbs Free Energy 0.332624 Eh
Sum of electronic and zero-point Energies -904.270584 Eh
Sum of electronic and thermal Energies -904.251789 Eh
Sum of electronic and thermal Enthalpies -904.250844 Eh
Sum of electronic and thermal Free Energies -904.319061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0363 1.3553 1.4008 2.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3603 -125.0672 -124.1430 -1.6886 -2.4457 3.7729

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