GENERAL INFO

Title: 000027499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -557.356106479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2222 -1.3816 -0.2860 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0726 -75.1012 -78.9596 -10.3590 -1.8443 -0.3067

JOB |

Energies

Energy Value Units
SCF Done: -557.356117811 Eh
Zero-point correction 0.236280 Eh
Thermal correction to Energy 0.249021 Eh
Thermal correction to Enthalpy 0.249965 Eh
Thermal correction to Gibbs Free Energy 0.196965 Eh
Sum of electronic and zero-point Energies -557.119838 Eh
Sum of electronic and thermal Energies -557.107097 Eh
Sum of electronic and thermal Enthalpies -557.106153 Eh
Sum of electronic and thermal Free Energies -557.159152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2182 -1.3936 0.2421 1.8668

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1205 -75.2917 -78.9220 10.4672 -1.5835 0.3817

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