GENERAL INFO

Title: 000055767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -611.474410584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0806 3.8085 -0.8486 4.0487

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7865 -82.1579 -84.5689 7.9264 -1.9533 -1.7811

JOB |

Energies

Energy Value Units
SCF Done: -611.474382539 Eh
Zero-point correction 0.231064 Eh
Thermal correction to Energy 0.243707 Eh
Thermal correction to Enthalpy 0.244651 Eh
Thermal correction to Gibbs Free Energy 0.192639 Eh
Sum of electronic and zero-point Energies -611.243318 Eh
Sum of electronic and thermal Energies -611.230676 Eh
Sum of electronic and thermal Enthalpies -611.229732 Eh
Sum of electronic and thermal Free Energies -611.281743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2113 3.7726 -0.8331 4.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4782 -82.9944 -84.6413 7.4888 -1.8681 -1.5295

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