GENERAL INFO

Title: 000069196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42547
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: -440.842646081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9087 -1.0757 -0.0092 1.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5147 -51.4633 -65.1360 5.2052 -0.0391 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -440.842633285 Eh
Zero-point correction 0.174088 Eh
Thermal correction to Energy 0.184126 Eh
Thermal correction to Enthalpy 0.185070 Eh
Thermal correction to Gibbs Free Energy 0.138849 Eh
Sum of electronic and zero-point Energies -440.668545 Eh
Sum of electronic and thermal Energies -440.658507 Eh
Sum of electronic and thermal Enthalpies -440.657563 Eh
Sum of electronic and thermal Free Energies -440.703784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9259 1.0609 -0.0115 1.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9432 -51.3259 -65.1358 5.3803 0.0387 -0.0138

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