GENERAL INFO

Title: 000001253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -766.092738012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6592 0.7304 -0.1322 6.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1621 -100.8137 -96.3556 -2.2943 1.9551 -1.2081

JOB |

Energies

Energy Value Units
SCF Done: -766.092735710 Eh
Zero-point correction 0.298360 Eh
Thermal correction to Energy 0.314868 Eh
Thermal correction to Enthalpy 0.315812 Eh
Thermal correction to Gibbs Free Energy 0.255665 Eh
Sum of electronic and zero-point Energies -765.794376 Eh
Sum of electronic and thermal Energies -765.777868 Eh
Sum of electronic and thermal Enthalpies -765.776924 Eh
Sum of electronic and thermal Free Energies -765.837070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6913 -0.2848 -0.1950 6.7002

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7254 -101.2779 -96.3116 -4.6047 -1.6089 1.0784

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