GENERAL INFO

Title: 000288760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183910
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: -977.418601088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1708 4.4870 1.2128 5.1299

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0701 -135.9953 -132.4544 -5.6968 3.2027 -5.0469

JOB |

Energies

Energy Value Units
SCF Done: -977.418630979 Eh
Zero-point correction 0.339609 Eh
Thermal correction to Energy 0.358538 Eh
Thermal correction to Enthalpy 0.359482 Eh
Thermal correction to Gibbs Free Energy 0.291761 Eh
Sum of electronic and zero-point Energies -977.079022 Eh
Sum of electronic and thermal Energies -977.060093 Eh
Sum of electronic and thermal Enthalpies -977.059149 Eh
Sum of electronic and thermal Free Energies -977.126870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0526 4.3185 -1.8595 5.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5736 -133.8519 -133.7726 6.1245 2.0892 4.8710

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