GENERAL INFO

Title: 000180131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 3
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: -1051.39562357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6362 0.8246 -0.0002 1.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2304 -135.0460 -139.0361 -3.5038 -0.0028 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -1051.39562404 Eh
Zero-point correction 0.318397 Eh
Thermal correction to Energy 0.337655 Eh
Thermal correction to Enthalpy 0.338599 Eh
Thermal correction to Gibbs Free Energy 0.268412 Eh
Sum of electronic and zero-point Energies -1051.077227 Eh
Sum of electronic and thermal Energies -1051.057969 Eh
Sum of electronic and thermal Enthalpies -1051.057025 Eh
Sum of electronic and thermal Free Energies -1051.127212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6310 -0.8347 0.0005 1.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7043 -135.0011 -139.0363 -3.2665 0.0017 0.0136

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