GENERAL INFO

Title: 000280226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174823
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: -478.903134574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1168 4.5267 0.2794 6.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9179 -64.5305 -66.2947 7.0895 0.4566 0.3506

JOB |

Energies

Energy Value Units
SCF Done: -478.903118440 Eh
Zero-point correction 0.181381 Eh
Thermal correction to Energy 0.191328 Eh
Thermal correction to Enthalpy 0.192272 Eh
Thermal correction to Gibbs Free Energy 0.145185 Eh
Sum of electronic and zero-point Energies -478.721738 Eh
Sum of electronic and thermal Energies -478.711790 Eh
Sum of electronic and thermal Enthalpies -478.710846 Eh
Sum of electronic and thermal Free Energies -478.757933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2039 4.4293 -0.2258 6.8374

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4252 -64.9411 -66.2986 -7.6438 0.3590 -0.3531

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