GENERAL INFO

Title: 000066591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 2 O 1
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: -610.288933656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3786 2.2201 0.2599 3.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9463 -87.7934 -84.3093 3.4724 -0.0836 -0.4120

JOB |

Energies

Energy Value Units
SCF Done: -610.288927244 Eh
Zero-point correction 0.206032 Eh
Thermal correction to Energy 0.218189 Eh
Thermal correction to Enthalpy 0.219133 Eh
Thermal correction to Gibbs Free Energy 0.167335 Eh
Sum of electronic and zero-point Energies -610.082895 Eh
Sum of electronic and thermal Energies -610.070738 Eh
Sum of electronic and thermal Enthalpies -610.069794 Eh
Sum of electronic and thermal Free Energies -610.121592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3731 -2.2400 0.0724 3.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1531 -87.6675 -84.2587 3.5212 0.2347 -0.0021

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