GENERAL INFO

Title: 000277169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.580294787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1898 0.4454 -1.2446 1.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2225 -85.5084 -87.2346 1.0886 -4.7092 -3.4028

JOB |

Energies

Energy Value Units
SCF Done: -670.580250809 Eh
Zero-point correction 0.246176 Eh
Thermal correction to Energy 0.260461 Eh
Thermal correction to Enthalpy 0.261405 Eh
Thermal correction to Gibbs Free Energy 0.204151 Eh
Sum of electronic and zero-point Energies -670.334075 Eh
Sum of electronic and thermal Energies -670.319790 Eh
Sum of electronic and thermal Enthalpies -670.318846 Eh
Sum of electronic and thermal Free Energies -670.376100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1952 0.5528 1.2006 1.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2372 -84.9891 -87.8738 -1.4193 -4.5725 3.0666

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