GENERAL INFO

Title: 000104383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -518.157150327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8145 2.5121 0.2251 6.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2167 -68.2711 -75.3898 -9.0775 0.3009 0.1206

JOB |

Energies

Energy Value Units
SCF Done: -518.157150324 Eh
Zero-point correction 0.207295 Eh
Thermal correction to Energy 0.219713 Eh
Thermal correction to Enthalpy 0.220657 Eh
Thermal correction to Gibbs Free Energy 0.168392 Eh
Sum of electronic and zero-point Energies -517.949856 Eh
Sum of electronic and thermal Energies -517.937438 Eh
Sum of electronic and thermal Enthalpies -517.936493 Eh
Sum of electronic and thermal Free Energies -517.988759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8181 -2.5140 0.0191 6.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0086 -68.5057 -75.4091 -9.3126 -0.1039 0.0182

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