GENERAL INFO

Title: 000044753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -962.343625339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2241 -2.4165 1.2713 3.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9240 -131.6831 -143.1710 6.6316 10.1727 7.8330

JOB |

Energies

Energy Value Units
SCF Done: -962.343616266 Eh
Zero-point correction 0.436023 Eh
Thermal correction to Energy 0.460463 Eh
Thermal correction to Enthalpy 0.461407 Eh
Thermal correction to Gibbs Free Energy 0.381128 Eh
Sum of electronic and zero-point Energies -961.907593 Eh
Sum of electronic and thermal Energies -961.883153 Eh
Sum of electronic and thermal Enthalpies -961.882209 Eh
Sum of electronic and thermal Free Energies -961.962488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3956 2.1206 1.4736 3.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7349 -131.8378 -144.4712 7.2947 -9.7391 -5.9364

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