GENERAL INFO

Title: 000086307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 2
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: -956.607757571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4676 -0.8021 -3.1572 5.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7782 -116.4646 -129.2585 -1.2437 -0.0184 1.3814

JOB |

Energies

Energy Value Units
SCF Done: -956.607674969 Eh
Zero-point correction 0.340191 Eh
Thermal correction to Energy 0.361108 Eh
Thermal correction to Enthalpy 0.362052 Eh
Thermal correction to Gibbs Free Energy 0.288918 Eh
Sum of electronic and zero-point Energies -956.267484 Eh
Sum of electronic and thermal Energies -956.246567 Eh
Sum of electronic and thermal Enthalpies -956.245623 Eh
Sum of electronic and thermal Free Energies -956.318757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4361 0.2081 -3.2953 5.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6344 -117.0672 -129.6707 -3.8221 0.0248 -1.3976

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