GENERAL INFO

Title: 000077035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -589.722934580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3431 -0.3071 0.0002 3.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6642 -81.9796 -77.4559 -2.0487 -0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -589.722934409 Eh
Zero-point correction 0.145556 Eh
Thermal correction to Energy 0.155784 Eh
Thermal correction to Enthalpy 0.156728 Eh
Thermal correction to Gibbs Free Energy 0.109767 Eh
Sum of electronic and zero-point Energies -589.577378 Eh
Sum of electronic and thermal Energies -589.567151 Eh
Sum of electronic and thermal Enthalpies -589.566206 Eh
Sum of electronic and thermal Free Energies -589.613168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3430 -0.3081 -0.0002 3.3571

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2579 -81.9945 -77.4559 1.9870 -0.0009 0.0003

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