GENERAL INFO

Title: 000160876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1126.88883747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0216 -2.3037 0.0130 3.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7882 -108.3136 -143.1693 -9.0675 1.6395 2.9906

JOB |

Energies

Energy Value Units
SCF Done: -1126.88883143 Eh
Zero-point correction 0.337302 Eh
Thermal correction to Energy 0.358612 Eh
Thermal correction to Enthalpy 0.359556 Eh
Thermal correction to Gibbs Free Energy 0.287015 Eh
Sum of electronic and zero-point Energies -1126.551530 Eh
Sum of electronic and thermal Energies -1126.530220 Eh
Sum of electronic and thermal Enthalpies -1126.529276 Eh
Sum of electronic and thermal Free Energies -1126.601816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4112 -2.0886 0.0344 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9356 -109.2035 -142.8049 7.7900 1.2763 -4.6179

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