GENERAL INFO

Title: 000019220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -595.437886052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0374 -1.1061 0.9335 3.3646

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3707 -82.6298 -77.4017 9.6017 -3.4105 0.3842

JOB |

Energies

Energy Value Units
SCF Done: -595.437930645 Eh
Zero-point correction 0.243338 Eh
Thermal correction to Energy 0.255783 Eh
Thermal correction to Enthalpy 0.256727 Eh
Thermal correction to Gibbs Free Energy 0.203236 Eh
Sum of electronic and zero-point Energies -595.194593 Eh
Sum of electronic and thermal Energies -595.182148 Eh
Sum of electronic and thermal Enthalpies -595.181204 Eh
Sum of electronic and thermal Free Energies -595.234694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0386 1.3540 0.5071 3.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1059 -79.5480 -81.1655 -7.8602 -7.1467 -3.2196

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