GENERAL INFO

Title: 000112565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 2 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -921.120094608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1473 1.2594 -0.0876 1.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.8591 -95.5578 -133.0414 -10.0288 -1.0711 -1.2459

JOB |

Energies

Energy Value Units
SCF Done: -921.120086524 Eh
Zero-point correction 0.376944 Eh
Thermal correction to Energy 0.398859 Eh
Thermal correction to Enthalpy 0.399803 Eh
Thermal correction to Gibbs Free Energy 0.324966 Eh
Sum of electronic and zero-point Energies -920.743143 Eh
Sum of electronic and thermal Energies -920.721228 Eh
Sum of electronic and thermal Enthalpies -920.720284 Eh
Sum of electronic and thermal Free Energies -920.795121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3070 1.0367 -0.1532 1.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6498 -96.1488 -133.0177 -8.2540 -0.8497 -1.5776

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