GENERAL INFO

Title: 000233479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO
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: -903.475985672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8958 -1.7879 -1.8718 3.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0526 -131.2631 -122.4672 -9.5631 7.4484 -1.7278

JOB |

Energies

Energy Value Units
SCF Done: -903.475995167 Eh
Zero-point correction 0.352280 Eh
Thermal correction to Energy 0.372198 Eh
Thermal correction to Enthalpy 0.373142 Eh
Thermal correction to Gibbs Free Energy 0.303732 Eh
Sum of electronic and zero-point Energies -903.123715 Eh
Sum of electronic and thermal Energies -903.103798 Eh
Sum of electronic and thermal Enthalpies -903.102853 Eh
Sum of electronic and thermal Free Energies -903.172263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9391 0.4186 2.5219 3.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0681 -127.8702 -127.6450 11.1492 -0.2508 -4.4463

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