GENERAL INFO

Title: 000002765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 1
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: -688.732804818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3341 2.0382 1.1937 2.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3476 -90.7859 -99.1719 -10.4625 -2.4479 -3.0941

JOB |

Energies

Energy Value Units
SCF Done: -688.732815930 Eh
Zero-point correction 0.264666 Eh
Thermal correction to Energy 0.279517 Eh
Thermal correction to Enthalpy 0.280461 Eh
Thermal correction to Gibbs Free Energy 0.220602 Eh
Sum of electronic and zero-point Energies -688.468150 Eh
Sum of electronic and thermal Energies -688.453299 Eh
Sum of electronic and thermal Enthalpies -688.452355 Eh
Sum of electronic and thermal Free Energies -688.512214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5785 2.1014 0.9704 2.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4995 -89.4899 -98.5322 -10.6180 -1.9322 -3.6129

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