GENERAL INFO

Title: 000286184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178691
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: -670.605998874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6102 -1.6134 -0.1988 1.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1128 -82.6715 -99.6347 2.3888 -7.3128 2.4977

JOB |

Energies

Energy Value Units
SCF Done: -670.606001946 Eh
Zero-point correction 0.245273 Eh
Thermal correction to Energy 0.260201 Eh
Thermal correction to Enthalpy 0.261145 Eh
Thermal correction to Gibbs Free Energy 0.201988 Eh
Sum of electronic and zero-point Energies -670.360729 Eh
Sum of electronic and thermal Energies -670.345801 Eh
Sum of electronic and thermal Enthalpies -670.344857 Eh
Sum of electronic and thermal Free Energies -670.404014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3485 1.5900 0.6053 1.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8131 -84.2666 -96.1118 -5.5394 8.3438 4.5934

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