GENERAL INFO

Title: 000103761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83498
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: -670.597723844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7835 3.6039 0.1774 4.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0575 -89.6247 -91.1277 -16.7986 0.4418 0.4866

JOB |

Energies

Energy Value Units
SCF Done: -670.597725424 Eh
Zero-point correction 0.246290 Eh
Thermal correction to Energy 0.260769 Eh
Thermal correction to Enthalpy 0.261713 Eh
Thermal correction to Gibbs Free Energy 0.205496 Eh
Sum of electronic and zero-point Energies -670.351436 Eh
Sum of electronic and thermal Energies -670.336956 Eh
Sum of electronic and thermal Enthalpies -670.336012 Eh
Sum of electronic and thermal Free Energies -670.392229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7843 3.6044 0.1586 4.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9885 -89.7875 -91.1304 -16.7600 0.6372 0.3922

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