GENERAL INFO

Title: 000254052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO
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: -907.042217400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3001 -0.6617 0.2149 0.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6985 -123.6421 -128.8691 -1.0998 -2.6301 0.1569

JOB |

Energies

Energy Value Units
SCF Done: -907.042212044 Eh
Zero-point correction 0.419944 Eh
Thermal correction to Energy 0.442751 Eh
Thermal correction to Enthalpy 0.443695 Eh
Thermal correction to Gibbs Free Energy 0.367604 Eh
Sum of electronic and zero-point Energies -906.622268 Eh
Sum of electronic and thermal Energies -906.599461 Eh
Sum of electronic and thermal Enthalpies -906.598517 Eh
Sum of electronic and thermal Free Energies -906.674608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3536 -0.6165 -0.2630 0.7579

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3077 -123.9838 -129.0605 2.1995 -2.7186 0.3541

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