GENERAL INFO

Title: 000088777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -763.848161047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 2.5049 -1.2141 2.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1583 -87.9006 -105.9437 7.2909 -1.2991 -4.2620

JOB |

Energies

Energy Value Units
SCF Done: -763.848159547 Eh
Zero-point correction 0.265874 Eh
Thermal correction to Energy 0.282740 Eh
Thermal correction to Enthalpy 0.283684 Eh
Thermal correction to Gibbs Free Energy 0.220348 Eh
Sum of electronic and zero-point Energies -763.582286 Eh
Sum of electronic and thermal Energies -763.565419 Eh
Sum of electronic and thermal Enthalpies -763.564475 Eh
Sum of electronic and thermal Free Energies -763.627811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0994 -2.5288 -1.1590 2.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6235 -88.1210 -106.1181 7.6378 1.2907 3.8222

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