GENERAL INFO

Title: 000058946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -729.211462022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7125 -1.7896 -0.5634 2.5402

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1465 -83.3233 -106.5191 -2.0308 0.0448 3.5483

JOB |

Energies

Energy Value Units
SCF Done: -729.211450202 Eh
Zero-point correction 0.313199 Eh
Thermal correction to Energy 0.330767 Eh
Thermal correction to Enthalpy 0.331711 Eh
Thermal correction to Gibbs Free Energy 0.266553 Eh
Sum of electronic and zero-point Energies -728.898251 Eh
Sum of electronic and thermal Energies -728.880683 Eh
Sum of electronic and thermal Enthalpies -728.879739 Eh
Sum of electronic and thermal Free Energies -728.944897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8147 -1.7076 0.4918 2.5398

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8122 -82.6812 -106.6703 0.9664 0.1129 -3.1056

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