GENERAL INFO

Title: 000019989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -628.964104732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8243 -0.0312 -0.4468 0.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7190 -98.4587 -73.0516 -0.0037 -0.0708 1.6071

JOB |

Energies

Energy Value Units
SCF Done: -628.964103804 Eh
Zero-point correction 0.172280 Eh
Thermal correction to Energy 0.183336 Eh
Thermal correction to Enthalpy 0.184280 Eh
Thermal correction to Gibbs Free Energy 0.135198 Eh
Sum of electronic and zero-point Energies -628.791824 Eh
Sum of electronic and thermal Energies -628.780768 Eh
Sum of electronic and thermal Enthalpies -628.779823 Eh
Sum of electronic and thermal Free Energies -628.828906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8266 -0.0287 0.4427 0.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7110 -98.4764 -73.0680 -0.0007 -0.1654 -1.4593

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