GENERAL INFO

Title: 000089192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58232
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: -557.334247182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9473 3.2301 0.4248 4.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7957 -77.2131 -80.4371 2.6676 2.1728 -3.8165

JOB |

Energies

Energy Value Units
SCF Done: -557.334250695 Eh
Zero-point correction 0.235741 Eh
Thermal correction to Energy 0.248487 Eh
Thermal correction to Enthalpy 0.249431 Eh
Thermal correction to Gibbs Free Energy 0.195918 Eh
Sum of electronic and zero-point Energies -557.098510 Eh
Sum of electronic and thermal Energies -557.085764 Eh
Sum of electronic and thermal Enthalpies -557.084820 Eh
Sum of electronic and thermal Free Energies -557.138333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7702 3.3849 0.4101 4.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6251 -77.3650 -80.5131 2.6279 2.2229 -3.7290

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