GENERAL INFO

Title: 000087035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -612.726683596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4676 -2.0111 1.9851 4.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1994 -71.4063 -85.2556 -9.6417 2.7534 -2.0642

JOB |

Energies

Energy Value Units
SCF Done: -612.726681897 Eh
Zero-point correction 0.252184 Eh
Thermal correction to Energy 0.267422 Eh
Thermal correction to Enthalpy 0.268366 Eh
Thermal correction to Gibbs Free Energy 0.207752 Eh
Sum of electronic and zero-point Energies -612.474498 Eh
Sum of electronic and thermal Energies -612.459260 Eh
Sum of electronic and thermal Enthalpies -612.458316 Eh
Sum of electronic and thermal Free Energies -612.518930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4585 -2.0330 -1.9786 4.4732

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8406 -71.0498 -85.7021 9.2811 2.7342 1.4102

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