GENERAL INFO

Title: 000075802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47797
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: -593.306359176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3599 2.3785 -0.0098 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1108 -73.6076 -80.4280 -0.1813 -0.2188 0.2915

JOB |

Energies

Energy Value Units
SCF Done: -593.306361542 Eh
Zero-point correction 0.212556 Eh
Thermal correction to Energy 0.225459 Eh
Thermal correction to Enthalpy 0.226404 Eh
Thermal correction to Gibbs Free Energy 0.171040 Eh
Sum of electronic and zero-point Energies -593.093805 Eh
Sum of electronic and thermal Energies -593.080902 Eh
Sum of electronic and thermal Enthalpies -593.079958 Eh
Sum of electronic and thermal Free Energies -593.135321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3583 2.3788 0.0505 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6373 -73.6611 -80.4414 0.6582 -0.0873 -0.2265

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