GENERAL INFO

Title: 000013990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -956.599844736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4071 3.3410 0.6079 3.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9251 -122.9607 -124.6928 1.8677 1.8236 -1.8914

JOB |

Energies

Energy Value Units
SCF Done: -956.599823316 Eh
Zero-point correction 0.342106 Eh
Thermal correction to Energy 0.361997 Eh
Thermal correction to Enthalpy 0.362942 Eh
Thermal correction to Gibbs Free Energy 0.289605 Eh
Sum of electronic and zero-point Energies -956.257717 Eh
Sum of electronic and thermal Energies -956.237826 Eh
Sum of electronic and thermal Enthalpies -956.236882 Eh
Sum of electronic and thermal Free Energies -956.310219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4680 3.2924 0.8003 3.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1208 -122.6464 -124.6988 1.3761 1.7906 -1.6782

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