GENERAL INFO

Title: 000265385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166669
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: -670.544839551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5453 -0.4242 0.1262 0.7023

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3010 -79.8423 -91.5894 -2.5100 -1.9767 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -670.544860121 Eh
Zero-point correction 0.244351 Eh
Thermal correction to Energy 0.259256 Eh
Thermal correction to Enthalpy 0.260201 Eh
Thermal correction to Gibbs Free Energy 0.200241 Eh
Sum of electronic and zero-point Energies -670.300509 Eh
Sum of electronic and thermal Energies -670.285604 Eh
Sum of electronic and thermal Enthalpies -670.284660 Eh
Sum of electronic and thermal Free Energies -670.344619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6074 0.3346 -0.1130 0.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0748 -79.0518 -91.6435 2.4680 1.7795 0.3890

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