GENERAL INFO

Title: 000257232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O
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: -610.285021372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1074 -4.8542 1.3037 7.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9741 -82.6101 -80.8174 8.3258 4.4236 2.3619

JOB |

Energies

Energy Value Units
SCF Done: -610.284986892 Eh
Zero-point correction 0.206342 Eh
Thermal correction to Energy 0.220068 Eh
Thermal correction to Enthalpy 0.221012 Eh
Thermal correction to Gibbs Free Energy 0.164772 Eh
Sum of electronic and zero-point Energies -610.078645 Eh
Sum of electronic and thermal Energies -610.064919 Eh
Sum of electronic and thermal Enthalpies -610.063975 Eh
Sum of electronic and thermal Free Energies -610.120215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9640 -5.1648 -0.1783 7.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9993 -85.7473 -79.9933 7.0293 6.5118 1.3608

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