GENERAL INFO

Title: 000024370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -553.821089945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8346 1.7230 -1.1590 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8741 -73.9732 -78.9900 -1.6115 5.6389 -1.5543

JOB |

Energies

Energy Value Units
SCF Done: -553.821091897 Eh
Zero-point correction 0.170913 Eh
Thermal correction to Energy 0.181107 Eh
Thermal correction to Enthalpy 0.182051 Eh
Thermal correction to Gibbs Free Energy 0.134279 Eh
Sum of electronic and zero-point Energies -553.650179 Eh
Sum of electronic and thermal Energies -553.639985 Eh
Sum of electronic and thermal Enthalpies -553.639041 Eh
Sum of electronic and thermal Free Energies -553.686813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6752 -2.1300 0.1258 2.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0728 -74.4111 -79.2775 2.8922 -2.6649 1.5955

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