GENERAL INFO

Title: 000217576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133691
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: -440.781071669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1946 0.0002 -0.3967 0.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2450 -53.0948 -62.8219 0.0011 -3.2739 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -440.781070809 Eh
Zero-point correction 0.172560 Eh
Thermal correction to Energy 0.182466 Eh
Thermal correction to Enthalpy 0.183410 Eh
Thermal correction to Gibbs Free Energy 0.135440 Eh
Sum of electronic and zero-point Energies -440.608511 Eh
Sum of electronic and thermal Energies -440.598605 Eh
Sum of electronic and thermal Enthalpies -440.597660 Eh
Sum of electronic and thermal Free Energies -440.645631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1924 0.0002 0.3978 0.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1719 -53.0948 -62.8737 -0.0005 -3.1573 -0.0015

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