GENERAL INFO

Title: 000069448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 1
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: -784.573846636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0979 3.7396 0.1417 3.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7174 -104.3731 -116.5660 7.1251 -1.7331 2.5133

JOB |

Energies

Energy Value Units
SCF Done: -784.573813006 Eh
Zero-point correction 0.251060 Eh
Thermal correction to Energy 0.265839 Eh
Thermal correction to Enthalpy 0.266784 Eh
Thermal correction to Gibbs Free Energy 0.207528 Eh
Sum of electronic and zero-point Energies -784.322753 Eh
Sum of electronic and thermal Energies -784.307974 Eh
Sum of electronic and thermal Enthalpies -784.307029 Eh
Sum of electronic and thermal Free Energies -784.366285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 3.7408 -0.0706 3.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6102 -104.1657 -116.8194 6.7530 -2.0377 1.7629

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