GENERAL INFO

Title: 000279951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO
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: -707.258439525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6216 5.2351 -1.7429 6.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3375 -91.6103 -99.1291 3.0943 -0.6249 -7.1355

JOB |

Energies

Energy Value Units
SCF Done: -707.258420739 Eh
Zero-point correction 0.217467 Eh
Thermal correction to Energy 0.230163 Eh
Thermal correction to Enthalpy 0.231107 Eh
Thermal correction to Gibbs Free Energy 0.177807 Eh
Sum of electronic and zero-point Energies -707.040954 Eh
Sum of electronic and thermal Energies -707.028258 Eh
Sum of electronic and thermal Enthalpies -707.027313 Eh
Sum of electronic and thermal Free Energies -707.080614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6160 5.4504 -0.8764 6.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3503 -87.2015 -103.4809 -3.0599 0.5118 1.1901

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