GENERAL INFO

Title: 000294651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.922249216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8004 0.6494 0.1317 1.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8554 -56.4848 -69.3617 7.5990 0.1393 0.0598

JOB |

Energies

Energy Value Units
SCF Done: -478.922271087 Eh
Zero-point correction 0.180384 Eh
Thermal correction to Energy 0.190704 Eh
Thermal correction to Enthalpy 0.191648 Eh
Thermal correction to Gibbs Free Energy 0.144622 Eh
Sum of electronic and zero-point Energies -478.741887 Eh
Sum of electronic and thermal Energies -478.731567 Eh
Sum of electronic and thermal Enthalpies -478.730623 Eh
Sum of electronic and thermal Free Energies -478.777649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7717 -0.7358 -0.0004 1.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7200 -57.1209 -69.3404 -7.6321 0.0026 -0.0026

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