GENERAL INFO

Title: 000215440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO
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: -945.065786028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9519 2.0226 0.8526 2.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9891 -134.6700 -131.6836 0.8251 4.7775 3.2106

JOB |

Energies

Energy Value Units
SCF Done: -945.065730219 Eh
Zero-point correction 0.425320 Eh
Thermal correction to Energy 0.448489 Eh
Thermal correction to Enthalpy 0.449434 Eh
Thermal correction to Gibbs Free Energy 0.371254 Eh
Sum of electronic and zero-point Energies -944.640410 Eh
Sum of electronic and thermal Energies -944.617241 Eh
Sum of electronic and thermal Enthalpies -944.616297 Eh
Sum of electronic and thermal Free Energies -944.694476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1372 2.0668 -0.3984 2.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7429 -132.6873 -133.5084 -1.5491 4.0826 -3.8762

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