GENERAL INFO

Title: 000243131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15NO2
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: -518.324629948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5253 0.9590 0.3422 1.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3098 -66.6826 -69.9439 -1.2477 5.3312 3.3532

JOB |

Energies

Energy Value Units
SCF Done: -518.324622268 Eh
Zero-point correction 0.220976 Eh
Thermal correction to Energy 0.233054 Eh
Thermal correction to Enthalpy 0.233999 Eh
Thermal correction to Gibbs Free Energy 0.181258 Eh
Sum of electronic and zero-point Energies -518.103646 Eh
Sum of electronic and thermal Energies -518.091568 Eh
Sum of electronic and thermal Enthalpies -518.090624 Eh
Sum of electronic and thermal Free Energies -518.143364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5648 -0.3097 -0.9476 1.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2456 -70.1453 -66.7652 5.2094 -0.7649 3.4577

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