GENERAL INFO

Title: 000081099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 1
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: -440.853606549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5318 3.1187 0.1414 3.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2433 -56.6123 -61.3903 9.8890 0.3286 -0.0077

JOB |

Energies

Energy Value Units
SCF Done: -440.853614786 Eh
Zero-point correction 0.173307 Eh
Thermal correction to Energy 0.183602 Eh
Thermal correction to Enthalpy 0.184546 Eh
Thermal correction to Gibbs Free Energy 0.138395 Eh
Sum of electronic and zero-point Energies -440.680308 Eh
Sum of electronic and thermal Energies -440.670013 Eh
Sum of electronic and thermal Enthalpies -440.669068 Eh
Sum of electronic and thermal Free Energies -440.715220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4840 3.1297 0.0169 3.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9265 -56.8785 -61.3821 9.7906 0.0658 -0.0116

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