GENERAL INFO

Title: 000089381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -515.958096759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4235 1.2776 -0.1257 1.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5727 -62.7614 -65.8187 -2.2351 -3.1903 -2.5855

JOB |

Energies

Energy Value Units
SCF Done: -515.958081356 Eh
Zero-point correction 0.177544 Eh
Thermal correction to Energy 0.188705 Eh
Thermal correction to Enthalpy 0.189649 Eh
Thermal correction to Gibbs Free Energy 0.139740 Eh
Sum of electronic and zero-point Energies -515.780538 Eh
Sum of electronic and thermal Energies -515.769376 Eh
Sum of electronic and thermal Enthalpies -515.768432 Eh
Sum of electronic and thermal Free Energies -515.818341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4848 1.2227 0.3144 1.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4830 -61.5981 -67.1793 -0.7626 -3.6190 -1.1571

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