GENERAL INFO

Title: 000091910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -725.789688244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4997 -1.0703 -1.7418 10.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1623 -88.5452 -97.9900 5.6453 4.3600 3.2479

JOB |

Energies

Energy Value Units
SCF Done: -725.789674655 Eh
Zero-point correction 0.259473 Eh
Thermal correction to Energy 0.276225 Eh
Thermal correction to Enthalpy 0.277169 Eh
Thermal correction to Gibbs Free Energy 0.214899 Eh
Sum of electronic and zero-point Energies -725.530201 Eh
Sum of electronic and thermal Energies -725.513450 Eh
Sum of electronic and thermal Enthalpies -725.512505 Eh
Sum of electronic and thermal Free Energies -725.574775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5022 1.8365 0.8616 10.6963

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8717 -88.2345 -98.2584 -6.9468 -0.9187 -2.8849

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