GENERAL INFO

Title: 000039053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -826.208890439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9817 0.2623 -3.0309 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7563 -113.3659 -116.3100 -7.0858 2.2069 4.9210

JOB |

Energies

Energy Value Units
SCF Done: -826.208773443 Eh
Zero-point correction 0.322055 Eh
Thermal correction to Energy 0.340070 Eh
Thermal correction to Enthalpy 0.341014 Eh
Thermal correction to Gibbs Free Energy 0.275752 Eh
Sum of electronic and zero-point Energies -825.886718 Eh
Sum of electronic and thermal Energies -825.868703 Eh
Sum of electronic and thermal Enthalpies -825.867759 Eh
Sum of electronic and thermal Free Energies -825.933021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9346 -0.5038 3.0306 3.6306

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7155 -114.5813 -115.9632 6.8323 -1.5077 4.9218

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