GENERAL INFO

Title: 000162959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.536445627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7131 -3.1095 1.9040 5.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3950 -117.4326 -111.7257 2.1529 -3.3514 -3.5448

JOB |

Energies

Energy Value Units
SCF Done: -918.536426821 Eh
Zero-point correction 0.336202 Eh
Thermal correction to Energy 0.356021 Eh
Thermal correction to Enthalpy 0.356965 Eh
Thermal correction to Gibbs Free Energy 0.287888 Eh
Sum of electronic and zero-point Energies -918.200225 Eh
Sum of electronic and thermal Energies -918.180406 Eh
Sum of electronic and thermal Enthalpies -918.179462 Eh
Sum of electronic and thermal Free Energies -918.248539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7059 2.7453 2.4146 5.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5112 -118.9828 -110.9538 1.1219 3.2124 2.1220

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