GENERAL INFO

Title: 000179619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 2
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: -724.714989123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2178 3.6333 4.2670 6.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5506 -100.5443 -93.5708 17.4944 -6.7896 -3.5072

JOB |

Energies

Energy Value Units
SCF Done: -724.715216079 Eh
Zero-point correction 0.245091 Eh
Thermal correction to Energy 0.257774 Eh
Thermal correction to Enthalpy 0.258718 Eh
Thermal correction to Gibbs Free Energy 0.205818 Eh
Sum of electronic and zero-point Energies -724.470125 Eh
Sum of electronic and thermal Energies -724.457442 Eh
Sum of electronic and thermal Enthalpies -724.456498 Eh
Sum of electronic and thermal Free Energies -724.509399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4568 -2.8656 4.6482 6.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1122 -100.6753 -94.4598 17.7592 4.5556 4.9169

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