GENERAL INFO

Title: 000272167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171462
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: -670.611843664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7316 -0.5715 0.1533 0.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9982 -94.4215 -91.1092 -12.3951 0.0882 0.1065

JOB |

Energies

Energy Value Units
SCF Done: -670.611838358 Eh
Zero-point correction 0.244648 Eh
Thermal correction to Energy 0.260217 Eh
Thermal correction to Enthalpy 0.261161 Eh
Thermal correction to Gibbs Free Energy 0.198909 Eh
Sum of electronic and zero-point Energies -670.367190 Eh
Sum of electronic and thermal Energies -670.351621 Eh
Sum of electronic and thermal Enthalpies -670.350677 Eh
Sum of electronic and thermal Free Energies -670.412930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7372 0.5620 0.1615 0.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0658 -94.6895 -91.1073 -11.8869 -0.2690 -0.1215

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