GENERAL INFO

Title: 000230607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140666
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: -977.466994790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0313 2.0350 -0.4085 2.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2575 -114.7924 -134.6132 1.7369 -2.8246 -7.6492

JOB |

Energies

Energy Value Units
SCF Done: -977.466987301 Eh
Zero-point correction 0.335418 Eh
Thermal correction to Energy 0.355773 Eh
Thermal correction to Enthalpy 0.356717 Eh
Thermal correction to Gibbs Free Energy 0.285063 Eh
Sum of electronic and zero-point Energies -977.131570 Eh
Sum of electronic and thermal Energies -977.111214 Eh
Sum of electronic and thermal Enthalpies -977.110270 Eh
Sum of electronic and thermal Free Energies -977.181924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0852 -2.0682 -0.1587 2.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7868 -112.9061 -137.2903 -3.0353 1.9325 -1.0955

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