GENERAL INFO

Title: 000097731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 1
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: -519.323205358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2652 -1.9165 -0.7938 2.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6404 -66.3298 -73.9065 -6.4872 -1.4047 -0.8354

JOB |

Energies

Energy Value Units
SCF Done: -519.323217897 Eh
Zero-point correction 0.229962 Eh
Thermal correction to Energy 0.242510 Eh
Thermal correction to Enthalpy 0.243454 Eh
Thermal correction to Gibbs Free Energy 0.189811 Eh
Sum of electronic and zero-point Energies -519.093255 Eh
Sum of electronic and thermal Energies -519.080708 Eh
Sum of electronic and thermal Enthalpies -519.079764 Eh
Sum of electronic and thermal Free Energies -519.133407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 -1.6294 -1.1824 2.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6056 -65.9282 -73.8645 -4.9496 -2.4156 1.0734

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