GENERAL INFO

Title: 000082336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.280901459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0720 -3.7249 -1.3225 3.9533

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1144 -71.9652 -80.9873 -3.6812 -1.3167 -1.9042

JOB |

Energies

Energy Value Units
SCF Done: -593.280881693 Eh
Zero-point correction 0.211185 Eh
Thermal correction to Energy 0.224478 Eh
Thermal correction to Enthalpy 0.225423 Eh
Thermal correction to Gibbs Free Energy 0.171608 Eh
Sum of electronic and zero-point Energies -593.069696 Eh
Sum of electronic and thermal Energies -593.056403 Eh
Sum of electronic and thermal Enthalpies -593.055459 Eh
Sum of electronic and thermal Free Energies -593.109273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4700 3.8668 -0.6783 3.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2411 -71.9708 -80.0585 -4.2704 1.6084 3.0826

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