GENERAL INFO

Title: 000298595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187373
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: -402.784343840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0792 -1.4131 1.3135 4.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2670 -52.7962 -52.8317 6.6680 -2.9989 1.7208

JOB |

Energies

Energy Value Units
SCF Done: -402.784354368 Eh
Zero-point correction 0.167959 Eh
Thermal correction to Energy 0.177119 Eh
Thermal correction to Enthalpy 0.178063 Eh
Thermal correction to Gibbs Free Energy 0.134070 Eh
Sum of electronic and zero-point Energies -402.616396 Eh
Sum of electronic and thermal Energies -402.607236 Eh
Sum of electronic and thermal Enthalpies -402.606291 Eh
Sum of electronic and thermal Free Energies -402.650285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1348 1.6608 -0.7106 4.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5349 -53.9395 -51.6741 5.6877 -4.6641 0.7418

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