GENERAL INFO

Title: 000077662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58609
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: -593.316540073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8292 1.3910 0.2569 2.3123

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1265 -75.6868 -80.7769 2.7706 0.6940 1.0064

JOB |

Energies

Energy Value Units
SCF Done: -593.316540484 Eh
Zero-point correction 0.211775 Eh
Thermal correction to Energy 0.225249 Eh
Thermal correction to Enthalpy 0.226193 Eh
Thermal correction to Gibbs Free Energy 0.169581 Eh
Sum of electronic and zero-point Energies -593.104765 Eh
Sum of electronic and thermal Energies -593.091291 Eh
Sum of electronic and thermal Enthalpies -593.090347 Eh
Sum of electronic and thermal Free Energies -593.146959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7547 1.4666 0.3410 2.3121

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7442 -75.0653 -80.6656 3.8414 1.5283 1.2957

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