GENERAL INFO

Title: 000081589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -590.898385885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5050 -1.2921 0.0036 4.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5667 -73.3985 -76.3544 -11.3310 -0.0220 -0.0108

JOB |

Energies

Energy Value Units
SCF Done: -590.898408359 Eh
Zero-point correction 0.166138 Eh
Thermal correction to Energy 0.178371 Eh
Thermal correction to Enthalpy 0.179315 Eh
Thermal correction to Gibbs Free Energy 0.126498 Eh
Sum of electronic and zero-point Energies -590.732270 Eh
Sum of electronic and thermal Energies -590.720037 Eh
Sum of electronic and thermal Enthalpies -590.719093 Eh
Sum of electronic and thermal Free Energies -590.771910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5442 -1.1471 -0.0021 4.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9500 -74.1988 -76.3548 11.4091 -0.0107 0.0066

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