GENERAL INFO

Title: 000147486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 3
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: -742.161777736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2580 2.9491 0.1354 9.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7416 -86.6906 -92.5374 2.6541 0.2536 0.2362

JOB |

Energies

Energy Value Units
SCF Done: -742.161776190 Eh
Zero-point correction 0.181883 Eh
Thermal correction to Energy 0.195298 Eh
Thermal correction to Enthalpy 0.196242 Eh
Thermal correction to Gibbs Free Energy 0.141864 Eh
Sum of electronic and zero-point Energies -741.979894 Eh
Sum of electronic and thermal Energies -741.966478 Eh
Sum of electronic and thermal Enthalpies -741.965534 Eh
Sum of electronic and thermal Free Energies -742.019912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2815 2.8778 0.0004 9.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3481 -86.6292 -92.5467 -2.6944 0.0250 0.0035

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