GENERAL INFO

Title: 000032215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19715
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: -670.543864393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7616 -1.5427 -1.1213 2.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9035 -95.2893 -83.8115 0.7972 4.5800 0.9458

JOB |

Energies

Energy Value Units
SCF Done: -670.543826086 Eh
Zero-point correction 0.244492 Eh
Thermal correction to Energy 0.259364 Eh
Thermal correction to Enthalpy 0.260308 Eh
Thermal correction to Gibbs Free Energy 0.195914 Eh
Sum of electronic and zero-point Energies -670.299334 Eh
Sum of electronic and thermal Energies -670.284462 Eh
Sum of electronic and thermal Enthalpies -670.283518 Eh
Sum of electronic and thermal Free Energies -670.347912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8240 -1.0360 1.5699 2.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9567 -94.3597 -84.2689 0.8913 4.6426 3.0356

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