GENERAL INFO

Title: 000216116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO2
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: -979.776919804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1807 1.5392 -0.5830 1.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8397 -132.6007 -128.3942 -3.2182 4.2605 -1.2235

JOB |

Energies

Energy Value Units
SCF Done: -979.776931722 Eh
Zero-point correction 0.379874 Eh
Thermal correction to Energy 0.402293 Eh
Thermal correction to Enthalpy 0.403237 Eh
Thermal correction to Gibbs Free Energy 0.324262 Eh
Sum of electronic and zero-point Energies -979.397058 Eh
Sum of electronic and thermal Energies -979.374639 Eh
Sum of electronic and thermal Enthalpies -979.373695 Eh
Sum of electronic and thermal Free Energies -979.452670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1439 -1.6451 0.1284 1.6564

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3909 -131.6311 -129.0801 4.0780 -3.5477 -2.3833

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