GENERAL INFO

Title: 000288219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO
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: -516.922960602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0102 2.1875 -0.0647 2.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2050 -69.1619 -72.7874 -13.6039 -0.4261 2.3158

JOB |

Energies

Energy Value Units
SCF Done: -516.922943632 Eh
Zero-point correction 0.183177 Eh
Thermal correction to Energy 0.195339 Eh
Thermal correction to Enthalpy 0.196283 Eh
Thermal correction to Gibbs Free Energy 0.143518 Eh
Sum of electronic and zero-point Energies -516.739767 Eh
Sum of electronic and thermal Energies -516.727604 Eh
Sum of electronic and thermal Enthalpies -516.726660 Eh
Sum of electronic and thermal Free Energies -516.779425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5859 -1.8145 0.0303 2.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8589 -61.3400 -72.9371 -10.6101 0.0867 0.0368

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