GENERAL INFO

Title: 000085812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -649.481802127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5894 2.8780 -1.3929 3.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5622 -101.9938 -83.4467 9.8378 -3.2534 6.5605

JOB |

Energies

Energy Value Units
SCF Done: -649.481771543 Eh
Zero-point correction 0.236394 Eh
Thermal correction to Energy 0.249724 Eh
Thermal correction to Enthalpy 0.250668 Eh
Thermal correction to Gibbs Free Energy 0.195076 Eh
Sum of electronic and zero-point Energies -649.245378 Eh
Sum of electronic and thermal Energies -649.232047 Eh
Sum of electronic and thermal Enthalpies -649.231103 Eh
Sum of electronic and thermal Free Energies -649.286696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5322 -3.0055 -1.1690 3.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4842 -103.1478 -82.3659 10.6319 2.5054 -4.7353

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