GENERAL INFO

Title: 000080662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.058802428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5075 -5.4293 1.3499 6.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0152 -68.5371 -69.7672 -13.3647 2.0627 -2.8497

JOB |

Energies

Energy Value Units
SCF Done: -554.058813179 Eh
Zero-point correction 0.185189 Eh
Thermal correction to Energy 0.196536 Eh
Thermal correction to Enthalpy 0.197480 Eh
Thermal correction to Gibbs Free Energy 0.147748 Eh
Sum of electronic and zero-point Energies -553.873624 Eh
Sum of electronic and thermal Energies -553.862277 Eh
Sum of electronic and thermal Enthalpies -553.861333 Eh
Sum of electronic and thermal Free Energies -553.911065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5681 4.0878 -0.1042 6.1310

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5291 -59.1165 -70.7924 5.2915 2.2648 -3.4840

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