GENERAL INFO

Title: 000292233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181282
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: -907.043189054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4788 1.1276 0.4814 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8387 -128.7986 -132.8245 0.1261 0.8242 2.1737

JOB |

Energies

Energy Value Units
SCF Done: -907.043205105 Eh
Zero-point correction 0.422998 Eh
Thermal correction to Energy 0.443944 Eh
Thermal correction to Enthalpy 0.444888 Eh
Thermal correction to Gibbs Free Energy 0.375141 Eh
Sum of electronic and zero-point Energies -906.620207 Eh
Sum of electronic and thermal Energies -906.599261 Eh
Sum of electronic and thermal Enthalpies -906.598317 Eh
Sum of electronic and thermal Free Energies -906.668065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4407 1.1832 -0.4611 1.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7772 -128.7142 -132.8854 -0.5565 0.7868 -2.1434

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