GENERAL INFO

Title: 000042441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31865
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: -628.908630572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1448 0.8822 1.6403 6.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1003 -71.0214 -83.5763 11.7181 -2.6361 0.2466

JOB |

Energies

Energy Value Units
SCF Done: -628.908627649 Eh
Zero-point correction 0.172699 Eh
Thermal correction to Energy 0.184746 Eh
Thermal correction to Enthalpy 0.185690 Eh
Thermal correction to Gibbs Free Energy 0.134348 Eh
Sum of electronic and zero-point Energies -628.735928 Eh
Sum of electronic and thermal Energies -628.723881 Eh
Sum of electronic and thermal Enthalpies -628.722937 Eh
Sum of electronic and thermal Free Energies -628.774280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3130 -0.7174 0.9274 6.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7360 -78.4032 -83.0832 15.1064 -3.3576 -1.0590

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