GENERAL INFO

Title: 000043141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -689.957189419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4641 -1.8825 -1.9132 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3216 -90.3737 -98.5121 -1.2391 5.2262 2.0600

JOB |

Energies

Energy Value Units
SCF Done: -689.957168429 Eh
Zero-point correction 0.286866 Eh
Thermal correction to Energy 0.302418 Eh
Thermal correction to Enthalpy 0.303362 Eh
Thermal correction to Gibbs Free Energy 0.239791 Eh
Sum of electronic and zero-point Energies -689.670302 Eh
Sum of electronic and thermal Energies -689.654751 Eh
Sum of electronic and thermal Enthalpies -689.653807 Eh
Sum of electronic and thermal Free Energies -689.717377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4914 -2.4842 -0.9769 3.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6401 -90.1547 -98.9778 0.5862 5.1920 -1.7174

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