GENERAL INFO

Title: 000275111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O2
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: -647.342214913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4667 -4.8932 0.4311 7.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2158 -70.2202 -85.8246 -13.8218 -0.0072 0.4289

JOB |

Energies

Energy Value Units
SCF Done: -647.342237501 Eh
Zero-point correction 0.204507 Eh
Thermal correction to Energy 0.218207 Eh
Thermal correction to Enthalpy 0.219151 Eh
Thermal correction to Gibbs Free Energy 0.163096 Eh
Sum of electronic and zero-point Energies -647.137730 Eh
Sum of electronic and thermal Energies -647.124031 Eh
Sum of electronic and thermal Enthalpies -647.123087 Eh
Sum of electronic and thermal Free Energies -647.179141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1051 -4.0919 0.0000 7.3496

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0638 -67.7365 -85.8434 -11.5032 -0.0039 0.0011

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