GENERAL INFO

Title: 000072922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45270
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: -440.825639784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8328 -0.6950 -0.3415 2.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1827 -55.9540 -60.3151 5.5543 -5.1486 3.9590

JOB |

Energies

Energy Value Units
SCF Done: -440.825635980 Eh
Zero-point correction 0.174572 Eh
Thermal correction to Energy 0.184400 Eh
Thermal correction to Enthalpy 0.185344 Eh
Thermal correction to Gibbs Free Energy 0.138029 Eh
Sum of electronic and zero-point Energies -440.651064 Eh
Sum of electronic and thermal Energies -440.641236 Eh
Sum of electronic and thermal Enthalpies -440.640292 Eh
Sum of electronic and thermal Free Energies -440.687607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8658 -0.6335 0.0976 2.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4708 -54.1327 -62.6955 -3.8582 -6.7623 -1.6791

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