GENERAL INFO

Title: 000050731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1036.30926998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9496 -0.2781 3.9954 4.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2599 -144.6252 -143.6875 -14.8065 -1.3384 10.6877

JOB |

Energies

Energy Value Units
SCF Done: -1036.30919278 Eh
Zero-point correction 0.419883 Eh
Thermal correction to Energy 0.444198 Eh
Thermal correction to Enthalpy 0.445142 Eh
Thermal correction to Gibbs Free Energy 0.361331 Eh
Sum of electronic and zero-point Energies -1035.889310 Eh
Sum of electronic and thermal Energies -1035.864995 Eh
Sum of electronic and thermal Enthalpies -1035.864050 Eh
Sum of electronic and thermal Free Energies -1035.947862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8589 0.4336 -4.0248 4.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6737 -147.6478 -145.0609 6.4128 3.3870 10.2105

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