GENERAL INFO

Title: 000092983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 2
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: -782.358401913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1292 -3.2619 2.4604 4.2390

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8078 -104.8653 -110.1853 2.1903 -4.7217 8.6884

JOB |

Energies

Energy Value Units
SCF Done: -782.358396897 Eh
Zero-point correction 0.217749 Eh
Thermal correction to Energy 0.232957 Eh
Thermal correction to Enthalpy 0.233901 Eh
Thermal correction to Gibbs Free Energy 0.172538 Eh
Sum of electronic and zero-point Energies -782.140648 Eh
Sum of electronic and thermal Energies -782.125440 Eh
Sum of electronic and thermal Enthalpies -782.124496 Eh
Sum of electronic and thermal Free Energies -782.185859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4430 -3.6292 1.6489 4.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8999 -114.8661 -99.1212 -7.8871 -0.2823 2.7373

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