GENERAL INFO

Title: 000050819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32667
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: -918.554651726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3846 3.2564 1.9997 5.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4489 -124.0421 -124.2935 15.6202 0.7883 3.5670

JOB |

Energies

Energy Value Units
SCF Done: -918.554690934 Eh
Zero-point correction 0.335739 Eh
Thermal correction to Energy 0.356220 Eh
Thermal correction to Enthalpy 0.357164 Eh
Thermal correction to Gibbs Free Energy 0.282427 Eh
Sum of electronic and zero-point Energies -918.218952 Eh
Sum of electronic and thermal Energies -918.198471 Eh
Sum of electronic and thermal Enthalpies -918.197527 Eh
Sum of electronic and thermal Free Energies -918.272264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4012 -3.7949 0.2996 5.1048

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2131 -121.4078 -127.3998 13.7278 5.6231 -2.1820

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