GENERAL INFO

Title: 000066345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -514.818415077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4480 -0.8203 -0.2262 5.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4636 -60.0299 -68.2733 8.5719 -0.3660 0.0996

JOB |

Energies

Energy Value Units
SCF Done: -514.818411710 Eh
Zero-point correction 0.156577 Eh
Thermal correction to Energy 0.166925 Eh
Thermal correction to Enthalpy 0.167870 Eh
Thermal correction to Gibbs Free Energy 0.120587 Eh
Sum of electronic and zero-point Energies -514.661835 Eh
Sum of electronic and thermal Energies -514.651486 Eh
Sum of electronic and thermal Enthalpies -514.650542 Eh
Sum of electronic and thermal Free Energies -514.697825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4487 -0.8454 0.0254 5.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8005 -60.1464 -68.2958 -8.7469 -0.0888 0.0386

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