GENERAL INFO

Title: 000292259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O
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: -611.489612802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7611 -1.7264 -0.1854 4.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3124 -79.4009 -78.0686 -1.8717 6.1634 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -611.489583970 Eh
Zero-point correction 0.229066 Eh
Thermal correction to Energy 0.242368 Eh
Thermal correction to Enthalpy 0.243312 Eh
Thermal correction to Gibbs Free Energy 0.185740 Eh
Sum of electronic and zero-point Energies -611.260518 Eh
Sum of electronic and thermal Energies -611.247216 Eh
Sum of electronic and thermal Enthalpies -611.246272 Eh
Sum of electronic and thermal Free Energies -611.303844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8179 1.3375 0.8923 4.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1648 -78.7575 -78.3927 3.5332 -5.0677 -0.7200

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