GENERAL INFO

Title: 000170653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102286
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: -440.843866193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6664 -0.1793 0.1662 0.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9918 -57.9728 -62.2379 8.2524 -1.2441 -1.1831

JOB |

Energies

Energy Value Units
SCF Done: -440.843860953 Eh
Zero-point correction 0.172464 Eh
Thermal correction to Energy 0.181935 Eh
Thermal correction to Enthalpy 0.182879 Eh
Thermal correction to Gibbs Free Energy 0.138261 Eh
Sum of electronic and zero-point Energies -440.671396 Eh
Sum of electronic and thermal Energies -440.661926 Eh
Sum of electronic and thermal Enthalpies -440.660982 Eh
Sum of electronic and thermal Free Energies -440.705599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6656 0.1946 0.1507 0.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0015 -57.7733 -62.4164 8.3245 0.5123 0.7966

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