GENERAL INFO

Title: 000170983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108150
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: -782.419602271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0339 -5.3744 0.4724 6.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9744 -106.4438 -104.4883 -15.4873 3.1197 4.6147

JOB |

Energies

Energy Value Units
SCF Done: -782.419611015 Eh
Zero-point correction 0.220740 Eh
Thermal correction to Energy 0.234584 Eh
Thermal correction to Enthalpy 0.235529 Eh
Thermal correction to Gibbs Free Energy 0.179395 Eh
Sum of electronic and zero-point Energies -782.198871 Eh
Sum of electronic and thermal Energies -782.185027 Eh
Sum of electronic and thermal Enthalpies -782.184082 Eh
Sum of electronic and thermal Free Energies -782.240216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1133 5.3453 -0.2134 6.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1422 -106.1632 -104.0127 15.4349 -2.0414 4.2041

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