GENERAL INFO

Title: 000125060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76987
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: -1071.02758779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7853 -4.5992 3.4083 6.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3515 -156.3976 -147.8353 10.9810 -2.5878 7.4877

JOB |

Energies

Energy Value Units
SCF Done: -1071.02761533 Eh
Zero-point correction 0.377248 Eh
Thermal correction to Energy 0.398074 Eh
Thermal correction to Enthalpy 0.399019 Eh
Thermal correction to Gibbs Free Energy 0.330308 Eh
Sum of electronic and zero-point Energies -1070.650367 Eh
Sum of electronic and thermal Energies -1070.629541 Eh
Sum of electronic and thermal Enthalpies -1070.628597 Eh
Sum of electronic and thermal Free Energies -1070.697307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9914 5.2906 -1.8930 6.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1534 -159.3937 -143.8714 -12.6033 -2.0255 3.8066

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