GENERAL INFO

Title: 000298703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO
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: -1023.61521960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8397 0.0354 0.0412 1.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5309 -145.3696 -156.5504 -7.3092 2.1959 0.2413

JOB |

Energies

Energy Value Units
SCF Done: -1023.61521635 Eh
Zero-point correction 0.480909 Eh
Thermal correction to Energy 0.507758 Eh
Thermal correction to Enthalpy 0.508702 Eh
Thermal correction to Gibbs Free Energy 0.418764 Eh
Sum of electronic and zero-point Energies -1023.134308 Eh
Sum of electronic and thermal Energies -1023.107458 Eh
Sum of electronic and thermal Enthalpies -1023.106514 Eh
Sum of electronic and thermal Free Energies -1023.196452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8395 0.0463 0.0480 1.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3959 -146.5071 -155.5918 -7.3195 0.2701 3.1353

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