GENERAL INFO

Title: 000001000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1194
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: -440.834513856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2796 -2.4837 -2.0836 3.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8220 -57.9388 -63.2112 -5.1042 -3.4837 -4.4088

JOB |

Energies

Energy Value Units
SCF Done: -440.834520977 Eh
Zero-point correction 0.175405 Eh
Thermal correction to Energy 0.184876 Eh
Thermal correction to Enthalpy 0.185820 Eh
Thermal correction to Gibbs Free Energy 0.140153 Eh
Sum of electronic and zero-point Energies -440.659116 Eh
Sum of electronic and thermal Energies -440.649645 Eh
Sum of electronic and thermal Enthalpies -440.648701 Eh
Sum of electronic and thermal Free Energies -440.694368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2100 -2.7302 1.8356 3.9633

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8959 -58.2471 -62.4186 5.4172 -2.7105 4.7100

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