GENERAL INFO

Title: 000007672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -399.200358612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5633 0.0007 -0.1876 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1578 -44.1400 -54.2507 -0.0026 0.2446 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -399.200355518 Eh
Zero-point correction 0.101362 Eh
Thermal correction to Energy 0.107945 Eh
Thermal correction to Enthalpy 0.108890 Eh
Thermal correction to Gibbs Free Energy 0.069888 Eh
Sum of electronic and zero-point Energies -399.098993 Eh
Sum of electronic and thermal Energies -399.092410 Eh
Sum of electronic and thermal Enthalpies -399.091466 Eh
Sum of electronic and thermal Free Energies -399.130468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5683 -0.0008 0.0009 3.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6208 -44.1398 -54.2413 -0.0026 0.0042 0.0000

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