GENERAL INFO

Title: 000223633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29NO
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: -946.322012200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1335 -0.1363 -3.0115 3.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9502 -131.3995 -148.1599 4.2929 -1.8541 -2.3871

JOB |

Energies

Energy Value Units
SCF Done: -946.322076784 Eh
Zero-point correction 0.449728 Eh
Thermal correction to Energy 0.473158 Eh
Thermal correction to Enthalpy 0.474102 Eh
Thermal correction to Gibbs Free Energy 0.395638 Eh
Sum of electronic and zero-point Energies -945.872349 Eh
Sum of electronic and thermal Energies -945.848919 Eh
Sum of electronic and thermal Enthalpies -945.847975 Eh
Sum of electronic and thermal Free Energies -945.926439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0762 -0.0472 3.0350 3.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1518 -131.5555 -148.7428 -3.6305 1.3422 -1.0434

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