GENERAL INFO

Title: 000066744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39170
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: -610.257139846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2262 6.6990 0.7298 7.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3755 -83.9316 -83.1578 1.3024 -1.0347 1.4675

JOB |

Energies

Energy Value Units
SCF Done: -610.257169817 Eh
Zero-point correction 0.206272 Eh
Thermal correction to Energy 0.219947 Eh
Thermal correction to Enthalpy 0.220891 Eh
Thermal correction to Gibbs Free Energy 0.164553 Eh
Sum of electronic and zero-point Energies -610.050898 Eh
Sum of electronic and thermal Energies -610.037223 Eh
Sum of electronic and thermal Enthalpies -610.036279 Eh
Sum of electronic and thermal Free Energies -610.092616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4870 6.6042 0.7520 7.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3809 -84.8195 -83.1337 2.2732 -0.3320 1.2558

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