GENERAL INFO

Title: 000226288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO
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: -401.618048849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7614 5.3522 0.0011 5.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4387 -63.7374 -55.6369 2.7931 0.0011 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -401.618048613 Eh
Zero-point correction 0.146014 Eh
Thermal correction to Energy 0.154776 Eh
Thermal correction to Enthalpy 0.155720 Eh
Thermal correction to Gibbs Free Energy 0.112614 Eh
Sum of electronic and zero-point Energies -401.472035 Eh
Sum of electronic and thermal Energies -401.463273 Eh
Sum of electronic and thermal Enthalpies -401.462328 Eh
Sum of electronic and thermal Free Energies -401.505434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7003 -5.3605 0.0011 5.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5258 -64.2810 -55.6370 2.9292 -0.0011 0.0029

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