GENERAL INFO

Title: 000291354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO
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: -595.448992551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7998 -1.5156 -1.4667 8.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8995 -75.6182 -87.3696 8.9105 4.0868 -1.0154

JOB |

Energies

Energy Value Units
SCF Done: -595.448938149 Eh
Zero-point correction 0.244273 Eh
Thermal correction to Energy 0.255796 Eh
Thermal correction to Enthalpy 0.256740 Eh
Thermal correction to Gibbs Free Energy 0.205954 Eh
Sum of electronic and zero-point Energies -595.204665 Eh
Sum of electronic and thermal Energies -595.193142 Eh
Sum of electronic and thermal Enthalpies -595.192198 Eh
Sum of electronic and thermal Free Energies -595.242984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9096 1.5935 -0.4458 8.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0122 -75.7676 -86.4303 9.3136 -1.1836 1.4225

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