GENERAL INFO

Title: 000012120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6635
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: -440.841220569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6062 -0.1082 0.0251 0.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4710 -53.3304 -65.0865 6.9298 -0.7578 -0.2626

JOB |

Energies

Energy Value Units
SCF Done: -440.841221667 Eh
Zero-point correction 0.174350 Eh
Thermal correction to Energy 0.184425 Eh
Thermal correction to Enthalpy 0.185369 Eh
Thermal correction to Gibbs Free Energy 0.139272 Eh
Sum of electronic and zero-point Energies -440.666872 Eh
Sum of electronic and thermal Energies -440.656796 Eh
Sum of electronic and thermal Enthalpies -440.655852 Eh
Sum of electronic and thermal Free Energies -440.701949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6072 -0.1052 0.0038 0.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2680 -53.4085 -65.1112 6.8613 -0.0177 -0.0034

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