GENERAL INFO

Title: 000030811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -994.646652732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8092 -1.9218 -2.3956 3.5645

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1786 -124.1546 -136.0699 -1.1103 1.7334 1.5814

JOB |

Energies

Energy Value Units
SCF Done: -994.646626642 Eh
Zero-point correction 0.350300 Eh
Thermal correction to Energy 0.369630 Eh
Thermal correction to Enthalpy 0.370574 Eh
Thermal correction to Gibbs Free Energy 0.299244 Eh
Sum of electronic and zero-point Energies -994.296327 Eh
Sum of electronic and thermal Energies -994.276996 Eh
Sum of electronic and thermal Enthalpies -994.276052 Eh
Sum of electronic and thermal Free Energies -994.347383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4680 -2.6262 -1.9104 3.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3477 -124.6055 -135.5602 -1.4918 2.2974 -1.4231

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