GENERAL INFO

Title: 000085773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 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: -596.631341264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3432 -1.4075 0.8499 1.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3257 -88.2339 -79.1415 -3.1555 7.2454 1.9286

JOB |

Energies

Energy Value Units
SCF Done: -596.631345582 Eh
Zero-point correction 0.266183 Eh
Thermal correction to Energy 0.279116 Eh
Thermal correction to Enthalpy 0.280060 Eh
Thermal correction to Gibbs Free Energy 0.226078 Eh
Sum of electronic and zero-point Energies -596.365162 Eh
Sum of electronic and thermal Energies -596.352230 Eh
Sum of electronic and thermal Enthalpies -596.351286 Eh
Sum of electronic and thermal Free Energies -596.405268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3452 1.5514 -0.5433 1.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9575 -85.0722 -82.7933 -7.4363 -2.2761 4.4460

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