GENERAL INFO

Title: 000140229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -827.391871777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9287 -2.7021 -0.8206 5.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7936 -112.6246 -126.0000 13.9828 -2.3586 0.8809

JOB |

Energies

Energy Value Units
SCF Done: -827.391876877 Eh
Zero-point correction 0.342616 Eh
Thermal correction to Energy 0.362597 Eh
Thermal correction to Enthalpy 0.363541 Eh
Thermal correction to Gibbs Free Energy 0.290828 Eh
Sum of electronic and zero-point Energies -827.049261 Eh
Sum of electronic and thermal Energies -827.029280 Eh
Sum of electronic and thermal Enthalpies -827.028336 Eh
Sum of electronic and thermal Free Energies -827.101049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9025 -2.7631 0.7731 5.6804

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4339 -113.1147 -126.0327 -13.6545 -2.4101 -0.8484

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