GENERAL INFO

Title: 000153107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1033.15065663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5143 -1.1529 -1.0357 11.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6894 -95.7551 -130.3451 -21.2736 4.2001 -5.7042

JOB |

Energies

Energy Value Units
SCF Done: -1033.15064386 Eh
Zero-point correction 0.364182 Eh
Thermal correction to Energy 0.387592 Eh
Thermal correction to Enthalpy 0.388536 Eh
Thermal correction to Gibbs Free Energy 0.309755 Eh
Sum of electronic and zero-point Energies -1032.786462 Eh
Sum of electronic and thermal Energies -1032.763052 Eh
Sum of electronic and thermal Enthalpies -1032.762108 Eh
Sum of electronic and thermal Free Energies -1032.840889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.3526 -0.5824 -1.2334 11.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7852 -95.5731 -131.3119 -20.1856 0.3281 -0.4084

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