GENERAL INFO

Title: 000176675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105520
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: -994.642398626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0485 2.2903 3.2919 5.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1610 -130.2662 -131.7203 -19.3185 0.9242 -7.3137

JOB |

Energies

Energy Value Units
SCF Done: -994.642327246 Eh
Zero-point correction 0.346536 Eh
Thermal correction to Energy 0.367515 Eh
Thermal correction to Enthalpy 0.368460 Eh
Thermal correction to Gibbs Free Energy 0.294786 Eh
Sum of electronic and zero-point Energies -994.295791 Eh
Sum of electronic and thermal Energies -994.274812 Eh
Sum of electronic and thermal Enthalpies -994.273868 Eh
Sum of electronic and thermal Free Energies -994.347541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1781 1.9840 3.3285 5.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1768 -128.2367 -133.6332 -19.1121 -1.3219 -6.3634

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