GENERAL INFO

Title: 000061114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 2
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: -864.447190282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7193 2.0856 -1.2918 4.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4668 -113.2237 -116.9152 3.7773 -1.3379 2.6815

JOB |

Energies

Energy Value Units
SCF Done: -864.447331539 Eh
Zero-point correction 0.346982 Eh
Thermal correction to Energy 0.363195 Eh
Thermal correction to Enthalpy 0.364139 Eh
Thermal correction to Gibbs Free Energy 0.305413 Eh
Sum of electronic and zero-point Energies -864.100349 Eh
Sum of electronic and thermal Energies -864.084136 Eh
Sum of electronic and thermal Enthalpies -864.083192 Eh
Sum of electronic and thermal Free Energies -864.141919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6467 2.4586 -0.7203 4.4567

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8503 -114.9809 -115.9265 5.0276 -0.3367 2.9650

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