GENERAL INFO

Title: 000190761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 O 3
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: -1030.58084110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2045 -0.9865 -1.9247 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8520 -117.2251 -130.5320 4.6551 0.5557 4.2971

JOB |

Energies

Energy Value Units
SCF Done: -1030.58088805 Eh
Zero-point correction 0.322341 Eh
Thermal correction to Energy 0.344076 Eh
Thermal correction to Enthalpy 0.345020 Eh
Thermal correction to Gibbs Free Energy 0.267176 Eh
Sum of electronic and zero-point Energies -1030.258547 Eh
Sum of electronic and thermal Energies -1030.236812 Eh
Sum of electronic and thermal Enthalpies -1030.235868 Eh
Sum of electronic and thermal Free Energies -1030.313712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9932 0.8077 -2.1195 2.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6554 -123.9901 -126.0978 0.3153 -5.6771 -5.6143

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