GENERAL INFO

Title: 000042693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -994.691351760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4551 -4.2906 -0.3329 7.7581

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0497 -123.2222 -137.5838 -18.0509 -0.0027 -1.4971

JOB |

Energies

Energy Value Units
SCF Done: -994.691347078 Eh
Zero-point correction 0.350826 Eh
Thermal correction to Energy 0.370547 Eh
Thermal correction to Enthalpy 0.371491 Eh
Thermal correction to Gibbs Free Energy 0.302021 Eh
Sum of electronic and zero-point Energies -994.340521 Eh
Sum of electronic and thermal Energies -994.320800 Eh
Sum of electronic and thermal Enthalpies -994.319856 Eh
Sum of electronic and thermal Free Energies -994.389326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0866 4.7932 -0.4128 7.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7300 -126.9695 -137.6667 -18.9672 2.6827 0.2507

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