GENERAL INFO

Title: 000074706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -630.171073815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2755 0.3957 -0.1084 1.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4472 -68.7632 -84.3946 -12.8318 -6.5957 -2.4090

JOB |

Energies

Energy Value Units
SCF Done: -630.171063668 Eh
Zero-point correction 0.196614 Eh
Thermal correction to Energy 0.209176 Eh
Thermal correction to Enthalpy 0.210120 Eh
Thermal correction to Gibbs Free Energy 0.155881 Eh
Sum of electronic and zero-point Energies -629.974449 Eh
Sum of electronic and thermal Energies -629.961888 Eh
Sum of electronic and thermal Enthalpies -629.960944 Eh
Sum of electronic and thermal Free Energies -630.015183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2716 -0.4125 0.0873 1.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1020 -68.3851 -84.6071 12.4147 7.2770 -1.4953

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