GENERAL INFO

Title: 000253220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158457
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: -401.561072771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5485 -0.7081 0.3980 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0890 -54.7586 -55.3402 1.7640 -2.3435 -0.7486

JOB |

Energies

Energy Value Units
SCF Done: -401.561077419 Eh
Zero-point correction 0.145818 Eh
Thermal correction to Energy 0.154334 Eh
Thermal correction to Enthalpy 0.155279 Eh
Thermal correction to Gibbs Free Energy 0.111917 Eh
Sum of electronic and zero-point Energies -401.415260 Eh
Sum of electronic and thermal Energies -401.406743 Eh
Sum of electronic and thermal Enthalpies -401.405799 Eh
Sum of electronic and thermal Free Energies -401.449160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6122 0.7653 0.0058 0.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7466 -53.7262 -55.9137 4.1041 -0.0110 0.0017

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