GENERAL INFO

Title: 000133621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -801.969124864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4384 3.6208 -2.0470 4.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5013 -104.0157 -106.2047 -10.6987 7.0088 6.1438

JOB |

Energies

Energy Value Units
SCF Done: -801.969107102 Eh
Zero-point correction 0.275226 Eh
Thermal correction to Energy 0.291176 Eh
Thermal correction to Enthalpy 0.292120 Eh
Thermal correction to Gibbs Free Energy 0.229796 Eh
Sum of electronic and zero-point Energies -801.693882 Eh
Sum of electronic and thermal Energies -801.677931 Eh
Sum of electronic and thermal Enthalpies -801.676987 Eh
Sum of electronic and thermal Free Energies -801.739311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3841 -3.4933 -2.3144 4.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3427 -103.7181 -106.6552 -9.7495 -7.7303 -5.8565

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