GENERAL INFO

Title: 000274301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170033
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: -977.401526471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2158 1.0025 -2.0880 2.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3788 -139.7511 -135.5598 10.9327 2.0303 -11.0826

JOB |

Energies

Energy Value Units
SCF Done: -977.401556898 Eh
Zero-point correction 0.339430 Eh
Thermal correction to Energy 0.358337 Eh
Thermal correction to Enthalpy 0.359281 Eh
Thermal correction to Gibbs Free Energy 0.290725 Eh
Sum of electronic and zero-point Energies -977.062127 Eh
Sum of electronic and thermal Energies -977.043220 Eh
Sum of electronic and thermal Enthalpies -977.042276 Eh
Sum of electronic and thermal Free Energies -977.110832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2084 0.8442 -2.1617 2.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3530 -141.7138 -133.8262 11.0062 1.0260 -10.4740

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