GENERAL INFO

Title: 000257954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161378
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: -518.180303499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2114 -3.5131 1.1411 3.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6160 -74.1406 -75.9639 7.7237 -3.5266 1.4737

JOB |

Energies

Energy Value Units
SCF Done: -518.180326682 Eh
Zero-point correction 0.208310 Eh
Thermal correction to Energy 0.220314 Eh
Thermal correction to Enthalpy 0.221258 Eh
Thermal correction to Gibbs Free Energy 0.169892 Eh
Sum of electronic and zero-point Energies -517.972017 Eh
Sum of electronic and thermal Energies -517.960013 Eh
Sum of electronic and thermal Enthalpies -517.959069 Eh
Sum of electronic and thermal Free Energies -518.010434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3086 3.5380 1.0378 3.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2036 -74.3554 -75.7030 7.4123 3.5868 -1.3442

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