GENERAL INFO

Title: 000033735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 2
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: -670.608413429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8197 0.0347 -1.6964 7.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5586 -77.8409 -91.7795 -0.4242 -2.6045 1.7749

JOB |

Energies

Energy Value Units
SCF Done: -670.608401731 Eh
Zero-point correction 0.244777 Eh
Thermal correction to Energy 0.259851 Eh
Thermal correction to Enthalpy 0.260795 Eh
Thermal correction to Gibbs Free Energy 0.200528 Eh
Sum of electronic and zero-point Energies -670.363624 Eh
Sum of electronic and thermal Energies -670.348551 Eh
Sum of electronic and thermal Enthalpies -670.347607 Eh
Sum of electronic and thermal Free Energies -670.407874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8185 0.1968 -1.6896 7.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4623 -78.0972 -91.5418 0.0635 -2.5048 2.6071

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