GENERAL INFO

Title: 000234572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138102
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: -595.493853265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0640 -0.3142 0.1759 4.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5525 -72.8452 -85.1201 3.3477 -1.3325 0.4156

JOB |

Energies

Energy Value Units
SCF Done: -595.493856712 Eh
Zero-point correction 0.242380 Eh
Thermal correction to Energy 0.255764 Eh
Thermal correction to Enthalpy 0.256708 Eh
Thermal correction to Gibbs Free Energy 0.203215 Eh
Sum of electronic and zero-point Energies -595.251477 Eh
Sum of electronic and thermal Energies -595.238093 Eh
Sum of electronic and thermal Enthalpies -595.237148 Eh
Sum of electronic and thermal Free Energies -595.290641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0668 -0.2941 -0.1441 4.0800

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7895 -72.7938 -85.0962 -3.1103 -1.1957 -0.3760

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