GENERAL INFO

Title: 000117931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -880.258668467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9509 2.1833 0.4135 5.4267

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4864 -132.9186 -116.2283 6.3883 -0.3632 4.3053

JOB |

Energies

Energy Value Units
SCF Done: -880.258674108 Eh
Zero-point correction 0.317532 Eh
Thermal correction to Energy 0.334076 Eh
Thermal correction to Enthalpy 0.335021 Eh
Thermal correction to Gibbs Free Energy 0.273035 Eh
Sum of electronic and zero-point Energies -879.941142 Eh
Sum of electronic and thermal Energies -879.924598 Eh
Sum of electronic and thermal Enthalpies -879.923654 Eh
Sum of electronic and thermal Free Energies -879.985639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6933 -3.4101 -2.0432 5.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9853 -119.7742 -129.0455 -3.3094 -2.9953 -8.1824

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