GENERAL INFO

Title: 000035448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24425
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: -670.600460800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7270 -1.9115 -1.5784 3.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1038 -86.5039 -91.7994 0.4080 9.7906 5.8655

JOB |

Energies

Energy Value Units
SCF Done: -670.600427027 Eh
Zero-point correction 0.245184 Eh
Thermal correction to Energy 0.260673 Eh
Thermal correction to Enthalpy 0.261617 Eh
Thermal correction to Gibbs Free Energy 0.200112 Eh
Sum of electronic and zero-point Energies -670.355243 Eh
Sum of electronic and thermal Energies -670.339754 Eh
Sum of electronic and thermal Enthalpies -670.338810 Eh
Sum of electronic and thermal Free Energies -670.400315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6983 -2.2635 -1.0848 3.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5609 -84.5419 -93.4701 1.8448 9.9177 3.9089

Report data Creative Commons License
This HTML file Creative Commons License