GENERAL INFO

Title: 000086862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57313
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: -690.004317971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0163 -1.0144 -3.6362 3.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9490 -90.3924 -92.8140 -3.3962 1.1451 8.4575

JOB |

Energies

Energy Value Units
SCF Done: -690.004276170 Eh
Zero-point correction 0.289160 Eh
Thermal correction to Energy 0.304177 Eh
Thermal correction to Enthalpy 0.305121 Eh
Thermal correction to Gibbs Free Energy 0.245737 Eh
Sum of electronic and zero-point Energies -689.715116 Eh
Sum of electronic and thermal Energies -689.700100 Eh
Sum of electronic and thermal Enthalpies -689.699155 Eh
Sum of electronic and thermal Free Energies -689.758539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0379 0.3830 -3.7550 3.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5136 -93.7276 -89.9622 -3.4362 0.6156 -8.2768

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