GENERAL INFO

Title: 000181983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105814
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: -590.943195738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6175 -2.6343 0.1226 6.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2262 -68.5233 -79.1851 -17.5235 -0.2662 0.4412

JOB |

Energies

Energy Value Units
SCF Done: -590.943252224 Eh
Zero-point correction 0.168899 Eh
Thermal correction to Energy 0.179680 Eh
Thermal correction to Enthalpy 0.180624 Eh
Thermal correction to Gibbs Free Energy 0.132999 Eh
Sum of electronic and zero-point Energies -590.774353 Eh
Sum of electronic and thermal Energies -590.763572 Eh
Sum of electronic and thermal Enthalpies -590.762628 Eh
Sum of electronic and thermal Free Energies -590.810253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2749 3.2689 -0.0004 6.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0853 -72.4752 -79.1970 -17.3773 -0.0088 0.0011

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