GENERAL INFO

Title: 000147665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 4
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: -1089.68770641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3699 -1.3983 -0.1741 5.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1547 -134.7182 -141.3454 22.8423 1.3147 -1.4702

JOB |

Energies

Energy Value Units
SCF Done: -1089.68768395 Eh
Zero-point correction 0.337717 Eh
Thermal correction to Energy 0.359675 Eh
Thermal correction to Enthalpy 0.360619 Eh
Thermal correction to Gibbs Free Energy 0.284778 Eh
Sum of electronic and zero-point Energies -1089.349967 Eh
Sum of electronic and thermal Energies -1089.328009 Eh
Sum of electronic and thermal Enthalpies -1089.327064 Eh
Sum of electronic and thermal Free Energies -1089.402906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3318 1.5461 0.0711 5.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5750 -133.6074 -141.3801 -22.4038 -0.8881 -1.9274

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