GENERAL INFO

Title: 000280830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176306
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: -478.851831957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1304 0.0212 0.1762 0.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6143 -59.0410 -66.9777 -2.6803 -1.0256 4.4454

JOB |

Energies

Energy Value Units
SCF Done: -478.851815082 Eh
Zero-point correction 0.178171 Eh
Thermal correction to Energy 0.188964 Eh
Thermal correction to Enthalpy 0.189908 Eh
Thermal correction to Gibbs Free Energy 0.141586 Eh
Sum of electronic and zero-point Energies -478.673644 Eh
Sum of electronic and thermal Energies -478.662851 Eh
Sum of electronic and thermal Enthalpies -478.661907 Eh
Sum of electronic and thermal Free Energies -478.710229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1278 -0.0851 0.1580 0.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2597 -57.3600 -69.0160 -2.9590 0.3367 -0.0603

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