GENERAL INFO

Title: 000289262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183524
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: -478.924880625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8584 -0.7189 0.1384 5.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5420 -55.9887 -66.0300 -7.5242 0.3702 0.1550

JOB |

Energies

Energy Value Units
SCF Done: -478.924886239 Eh
Zero-point correction 0.181524 Eh
Thermal correction to Energy 0.190610 Eh
Thermal correction to Enthalpy 0.191554 Eh
Thermal correction to Gibbs Free Energy 0.147344 Eh
Sum of electronic and zero-point Energies -478.743362 Eh
Sum of electronic and thermal Energies -478.734276 Eh
Sum of electronic and thermal Enthalpies -478.733332 Eh
Sum of electronic and thermal Free Energies -478.777543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8497 0.7981 0.0018 5.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9810 -56.2287 -66.0195 -7.9899 -0.0026 -0.0011

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