GENERAL INFO

Title: 000206630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123948
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: -907.027773531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8895 1.1384 -0.8428 3.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4731 -132.6003 -127.3794 -5.4315 3.9802 -1.4742

JOB |

Energies

Energy Value Units
SCF Done: -907.027730320 Eh
Zero-point correction 0.419236 Eh
Thermal correction to Energy 0.442304 Eh
Thermal correction to Enthalpy 0.443248 Eh
Thermal correction to Gibbs Free Energy 0.366480 Eh
Sum of electronic and zero-point Energies -906.608495 Eh
Sum of electronic and thermal Energies -906.585426 Eh
Sum of electronic and thermal Enthalpies -906.584482 Eh
Sum of electronic and thermal Free Energies -906.661250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0020 -0.7610 -0.8784 3.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8958 -131.3081 -127.5488 -4.7420 -3.8858 1.8694

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