GENERAL INFO

Title: 000081292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50075
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: -440.821417954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1714 -1.8337 -0.7420 2.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2586 -47.5035 -60.9927 -0.6099 0.1001 1.4472

JOB |

Energies

Energy Value Units
SCF Done: -440.821388506 Eh
Zero-point correction 0.174809 Eh
Thermal correction to Energy 0.184693 Eh
Thermal correction to Enthalpy 0.185637 Eh
Thermal correction to Gibbs Free Energy 0.139913 Eh
Sum of electronic and zero-point Energies -440.646579 Eh
Sum of electronic and thermal Energies -440.636696 Eh
Sum of electronic and thermal Enthalpies -440.635752 Eh
Sum of electronic and thermal Free Energies -440.681475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8514 2.7377 0.6406 2.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3866 -53.2153 -61.1542 8.5334 0.1505 0.3443

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