GENERAL INFO

Title: 000294798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.139526395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3349 -2.1211 2.7761 3.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7863 -68.2236 -77.1025 -3.9595 4.2144 6.7056

JOB |

Energies

Energy Value Units
SCF Done: -518.139515374 Eh
Zero-point correction 0.211864 Eh
Thermal correction to Energy 0.221675 Eh
Thermal correction to Enthalpy 0.222619 Eh
Thermal correction to Gibbs Free Energy 0.177134 Eh
Sum of electronic and zero-point Energies -517.927651 Eh
Sum of electronic and thermal Energies -517.917841 Eh
Sum of electronic and thermal Enthalpies -517.916896 Eh
Sum of electronic and thermal Free Energies -517.962381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3027 1.9151 -2.9367 3.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2401 -67.0151 -78.1123 3.5190 -4.2410 5.7869

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