GENERAL INFO

Title: 000216254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2
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: -995.849326995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3172 -1.2573 1.0242 1.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3789 -145.2300 -126.8648 7.5936 -0.6694 11.4523

JOB |

Energies

Energy Value Units
SCF Done: -995.849315054 Eh
Zero-point correction 0.368697 Eh
Thermal correction to Energy 0.391502 Eh
Thermal correction to Enthalpy 0.392446 Eh
Thermal correction to Gibbs Free Energy 0.313887 Eh
Sum of electronic and zero-point Energies -995.480618 Eh
Sum of electronic and thermal Energies -995.457813 Eh
Sum of electronic and thermal Enthalpies -995.456869 Eh
Sum of electronic and thermal Free Energies -995.535428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3812 -1.3894 0.8085 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3184 -147.5320 -123.5198 9.0614 0.2820 7.9348

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