GENERAL INFO

Title: 000079395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.008071245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6177 -3.8907 -1.6297 4.2632

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4653 -67.0976 -67.3809 7.8370 6.2705 -1.3003

JOB |

Energies

Energy Value Units
SCF Done: -480.008083275 Eh
Zero-point correction 0.201783 Eh
Thermal correction to Energy 0.212551 Eh
Thermal correction to Enthalpy 0.213495 Eh
Thermal correction to Gibbs Free Energy 0.165425 Eh
Sum of electronic and zero-point Energies -479.806300 Eh
Sum of electronic and thermal Energies -479.795533 Eh
Sum of electronic and thermal Enthalpies -479.794589 Eh
Sum of electronic and thermal Free Energies -479.842659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4511 -4.2317 -0.2507 4.2630

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2380 -67.3761 -66.7255 9.0894 3.1200 -1.2889

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