GENERAL INFO

Title: 000022174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.823723313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6800 -1.5344 -0.0981 3.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7256 -52.5663 -64.9546 -7.0712 -0.3082 0.5387

JOB |

Energies

Energy Value Units
SCF Done: -440.823722545 Eh
Zero-point correction 0.173169 Eh
Thermal correction to Energy 0.183445 Eh
Thermal correction to Enthalpy 0.184389 Eh
Thermal correction to Gibbs Free Energy 0.137608 Eh
Sum of electronic and zero-point Energies -440.650554 Eh
Sum of electronic and thermal Energies -440.640278 Eh
Sum of electronic and thermal Enthalpies -440.639333 Eh
Sum of electronic and thermal Free Energies -440.686114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6680 1.5585 -0.0036 3.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0854 -52.6936 -64.9773 -7.2416 0.0228 -0.0119

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