GENERAL INFO

Title: 000186534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -1047.78644202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4815 -4.0879 0.0034 6.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9245 -132.5375 -142.5416 -22.4329 0.0148 0.0111

JOB |

Energies

Energy Value Units
SCF Done: -1047.78643776 Eh
Zero-point correction 0.255131 Eh
Thermal correction to Energy 0.272159 Eh
Thermal correction to Enthalpy 0.273103 Eh
Thermal correction to Gibbs Free Energy 0.210061 Eh
Sum of electronic and zero-point Energies -1047.531306 Eh
Sum of electronic and thermal Energies -1047.514279 Eh
Sum of electronic and thermal Enthalpies -1047.513335 Eh
Sum of electronic and thermal Free Energies -1047.576377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5222 4.0428 0.0034 6.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4959 -131.9056 -142.5417 -22.0003 -0.0144 -0.0107

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