GENERAL INFO

Title: 000276828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO2
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: -977.469129314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6434 -0.0177 -0.1173 4.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0302 -143.8975 -133.8180 2.8243 -0.3634 -0.1967

JOB |

Energies

Energy Value Units
SCF Done: -977.469106110 Eh
Zero-point correction 0.336389 Eh
Thermal correction to Energy 0.356974 Eh
Thermal correction to Enthalpy 0.357918 Eh
Thermal correction to Gibbs Free Energy 0.285214 Eh
Sum of electronic and zero-point Energies -977.132717 Eh
Sum of electronic and thermal Energies -977.112132 Eh
Sum of electronic and thermal Enthalpies -977.111188 Eh
Sum of electronic and thermal Free Energies -977.183892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6454 -0.0135 0.0014 4.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1888 -139.5354 -138.1786 -2.4118 -0.8225 -5.0321

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