GENERAL INFO

Title: 000007421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4431
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: -440.827911540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5374 -0.6896 -0.1060 1.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4981 -58.7569 -64.9772 3.1370 -0.2408 0.4247

JOB |

Energies

Energy Value Units
SCF Done: -440.827928104 Eh
Zero-point correction 0.173615 Eh
Thermal correction to Energy 0.183744 Eh
Thermal correction to Enthalpy 0.184689 Eh
Thermal correction to Gibbs Free Energy 0.138376 Eh
Sum of electronic and zero-point Energies -440.654313 Eh
Sum of electronic and thermal Energies -440.644184 Eh
Sum of electronic and thermal Enthalpies -440.643239 Eh
Sum of electronic and thermal Free Energies -440.689552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5528 0.6624 0.0119 1.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9021 -58.5280 -65.0158 -3.4508 -0.0153 -0.0067

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