GENERAL INFO

Title: 000104382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -552.773059180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9506 1.9655 -0.0948 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9133 -66.7288 -70.0376 -11.2281 -0.3049 -0.2451

JOB |

Energies

Energy Value Units
SCF Done: -552.773057042 Eh
Zero-point correction 0.159045 Eh
Thermal correction to Energy 0.170425 Eh
Thermal correction to Enthalpy 0.171370 Eh
Thermal correction to Gibbs Free Energy 0.120936 Eh
Sum of electronic and zero-point Energies -552.614012 Eh
Sum of electronic and thermal Energies -552.602632 Eh
Sum of electronic and thermal Enthalpies -552.601688 Eh
Sum of electronic and thermal Free Energies -552.652121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9110 -2.0259 0.0019 3.5466

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0139 -66.4906 -70.0329 10.3692 -0.0038 0.0064

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