GENERAL INFO

Title: 000243523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO
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: -402.661843728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8690 0.1892 0.1434 1.8840

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3019 -54.5239 -52.5905 -0.4247 -1.1340 -0.5120

JOB |

Energies

Energy Value Units
SCF Done: -402.661862869 Eh
Zero-point correction 0.164202 Eh
Thermal correction to Energy 0.175029 Eh
Thermal correction to Enthalpy 0.175973 Eh
Thermal correction to Gibbs Free Energy 0.127353 Eh
Sum of electronic and zero-point Energies -402.497661 Eh
Sum of electronic and thermal Energies -402.486834 Eh
Sum of electronic and thermal Enthalpies -402.485889 Eh
Sum of electronic and thermal Free Energies -402.534510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8572 0.2279 -0.2213 1.8842

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8035 -52.8326 -54.3737 -1.0691 0.1284 0.7844

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