GENERAL INFO

Title: 000268518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO
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: -440.829179736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5357 0.6612 0.6895 2.7096

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9878 -60.4347 -58.2066 9.9918 3.8042 0.2996

JOB |

Energies

Energy Value Units
SCF Done: -440.829222397 Eh
Zero-point correction 0.173779 Eh
Thermal correction to Energy 0.183688 Eh
Thermal correction to Enthalpy 0.184633 Eh
Thermal correction to Gibbs Free Energy 0.138428 Eh
Sum of electronic and zero-point Energies -440.655444 Eh
Sum of electronic and thermal Energies -440.645534 Eh
Sum of electronic and thermal Enthalpies -440.644590 Eh
Sum of electronic and thermal Free Energies -440.690794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2819 1.4056 -0.3995 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5799 -55.1076 -58.7634 -8.5749 2.3667 -0.3828

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