GENERAL INFO

Title: 000002409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62886
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: -956.563263276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7523 -2.1733 -0.9338 2.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5994 -130.7034 -131.5967 -18.8063 -5.0483 1.9041

JOB |

Energies

Energy Value Units
SCF Done: -956.563263579 Eh
Zero-point correction 0.339272 Eh
Thermal correction to Energy 0.360470 Eh
Thermal correction to Enthalpy 0.361414 Eh
Thermal correction to Gibbs Free Energy 0.288351 Eh
Sum of electronic and zero-point Energies -956.223992 Eh
Sum of electronic and thermal Energies -956.202794 Eh
Sum of electronic and thermal Enthalpies -956.201850 Eh
Sum of electronic and thermal Free Energies -956.274912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8532 -2.1784 0.6970 2.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0147 -132.3573 -131.8630 17.7343 -3.3902 -2.1046

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