GENERAL INFO

Title: 000051624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 3
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: -1070.90538511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9267 3.6095 1.1341 8.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8405 -132.7940 -140.4697 -9.2956 -13.8891 -3.2626

JOB |

Energies

Energy Value Units
SCF Done: -1070.90551546 Eh
Zero-point correction 0.375067 Eh
Thermal correction to Energy 0.396517 Eh
Thermal correction to Enthalpy 0.397461 Eh
Thermal correction to Gibbs Free Energy 0.323776 Eh
Sum of electronic and zero-point Energies -1070.530449 Eh
Sum of electronic and thermal Energies -1070.508998 Eh
Sum of electronic and thermal Enthalpies -1070.508054 Eh
Sum of electronic and thermal Free Energies -1070.581740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6566 -0.8543 -1.2141 8.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2834 -131.7162 -140.9939 -5.4104 14.9699 1.1074

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