GENERAL INFO

Title: 000202908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 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: -907.046005407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7170 -2.1727 0.7950 2.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4665 -130.3413 -128.9960 2.4400 -3.9487 -2.1416

JOB |

Energies

Energy Value Units
SCF Done: -907.045951473 Eh
Zero-point correction 0.419948 Eh
Thermal correction to Energy 0.442989 Eh
Thermal correction to Enthalpy 0.443933 Eh
Thermal correction to Gibbs Free Energy 0.364784 Eh
Sum of electronic and zero-point Energies -906.626003 Eh
Sum of electronic and thermal Energies -906.602962 Eh
Sum of electronic and thermal Enthalpies -906.602018 Eh
Sum of electronic and thermal Free Energies -906.681168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7987 2.1927 -0.6476 2.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1679 -129.6629 -129.4721 -2.4433 3.3956 -2.3683

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