GENERAL INFO

Title: 000211396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO
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: -634.699595816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1460 -1.9341 0.3767 1.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0240 -85.9535 -90.1776 -4.9944 2.3571 -1.0653

JOB |

Energies

Energy Value Units
SCF Done: -634.699584978 Eh
Zero-point correction 0.273263 Eh
Thermal correction to Energy 0.285967 Eh
Thermal correction to Enthalpy 0.286911 Eh
Thermal correction to Gibbs Free Energy 0.235127 Eh
Sum of electronic and zero-point Energies -634.426322 Eh
Sum of electronic and thermal Energies -634.413618 Eh
Sum of electronic and thermal Enthalpies -634.412674 Eh
Sum of electronic and thermal Free Energies -634.464458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1007 1.9408 -0.3564 1.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2462 -85.7074 -90.2212 5.1682 -2.3018 -1.0131

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