GENERAL INFO

Title: 000247475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149959
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: -518.143621999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0352 -1.3173 0.0824 3.3097

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4762 -74.6483 -73.6593 2.2578 -0.5410 -0.0858

JOB |

Energies

Energy Value Units
SCF Done: -518.143585268 Eh
Zero-point correction 0.206295 Eh
Thermal correction to Energy 0.218361 Eh
Thermal correction to Enthalpy 0.219306 Eh
Thermal correction to Gibbs Free Energy 0.166919 Eh
Sum of electronic and zero-point Energies -517.937291 Eh
Sum of electronic and thermal Energies -517.925224 Eh
Sum of electronic and thermal Enthalpies -517.924280 Eh
Sum of electronic and thermal Free Energies -517.976666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0377 -1.2904 0.2514 3.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6377 -74.6027 -73.6889 -2.2864 -0.7556 0.4161

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