GENERAL INFO

Title: 000092224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -556.175956475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9284 -1.1672 0.0266 9.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7137 -67.9338 -82.2950 10.3273 0.1737 0.5389

JOB |

Energies

Energy Value Units
SCF Done: -556.175965941 Eh
Zero-point correction 0.212110 Eh
Thermal correction to Energy 0.225242 Eh
Thermal correction to Enthalpy 0.226186 Eh
Thermal correction to Gibbs Free Energy 0.171963 Eh
Sum of electronic and zero-point Energies -555.963856 Eh
Sum of electronic and thermal Energies -555.950724 Eh
Sum of electronic and thermal Enthalpies -555.949780 Eh
Sum of electronic and thermal Free Energies -556.004003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9135 1.2872 -0.0002 9.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4354 -68.1273 -82.3132 -10.6256 0.0460 -0.0091

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