GENERAL INFO

Title: 000042692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -995.884540145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3343 -4.2816 0.3509 7.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4149 -126.2841 -138.4734 17.8047 -1.1147 -0.7234

JOB |

Energies

Energy Value Units
SCF Done: -995.884502403 Eh
Zero-point correction 0.370314 Eh
Thermal correction to Energy 0.391950 Eh
Thermal correction to Enthalpy 0.392894 Eh
Thermal correction to Gibbs Free Energy 0.319633 Eh
Sum of electronic and zero-point Energies -995.514188 Eh
Sum of electronic and thermal Energies -995.492552 Eh
Sum of electronic and thermal Enthalpies -995.491608 Eh
Sum of electronic and thermal Free Energies -995.564869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7002 5.1053 0.1400 7.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6134 -132.4462 -138.4724 18.6322 -1.0943 -0.0007

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