GENERAL INFO

Title: 000021469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14307
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: -724.645805203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4353 -0.3743 0.0690 4.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4654 -95.9989 -95.3419 -1.5185 1.5795 -0.6861

JOB |

Energies

Energy Value Units
SCF Done: -724.645804892 Eh
Zero-point correction 0.239137 Eh
Thermal correction to Energy 0.253692 Eh
Thermal correction to Enthalpy 0.254636 Eh
Thermal correction to Gibbs Free Energy 0.196024 Eh
Sum of electronic and zero-point Energies -724.406668 Eh
Sum of electronic and thermal Energies -724.392113 Eh
Sum of electronic and thermal Enthalpies -724.391169 Eh
Sum of electronic and thermal Free Energies -724.449781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3766 0.8130 0.0487 4.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7462 -94.9089 -95.3837 5.2188 1.6252 -0.2754

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