GENERAL INFO

Title: 000045053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28412
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: -670.565324922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8086 2.8671 -3.6946 5.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7011 -82.3254 -94.8162 -2.7306 1.2466 5.4350

JOB |

Energies

Energy Value Units
SCF Done: -670.565339584 Eh
Zero-point correction 0.243268 Eh
Thermal correction to Energy 0.259058 Eh
Thermal correction to Enthalpy 0.260002 Eh
Thermal correction to Gibbs Free Energy 0.199173 Eh
Sum of electronic and zero-point Energies -670.322071 Eh
Sum of electronic and thermal Energies -670.306282 Eh
Sum of electronic and thermal Enthalpies -670.305338 Eh
Sum of electronic and thermal Free Energies -670.366167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4365 -1.5388 3.3109 5.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8045 -78.3331 -94.4979 3.3432 -5.6303 4.1536

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