GENERAL INFO

Title: 000102635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81904
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: -962.351000367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8834 -0.8380 2.9388 3.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7539 -142.7806 -134.9150 -1.4230 2.2672 2.7803

JOB |

Energies

Energy Value Units
SCF Done: -962.351004975 Eh
Zero-point correction 0.438064 Eh
Thermal correction to Energy 0.461688 Eh
Thermal correction to Enthalpy 0.462632 Eh
Thermal correction to Gibbs Free Energy 0.385519 Eh
Sum of electronic and zero-point Energies -961.912941 Eh
Sum of electronic and thermal Energies -961.889317 Eh
Sum of electronic and thermal Enthalpies -961.888373 Eh
Sum of electronic and thermal Free Energies -961.965486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8560 0.1042 3.0620 3.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3866 -141.0353 -136.4662 -1.1864 -1.8832 -4.2425

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