GENERAL INFO

Title: 000265978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166241
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: -1023.52595287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4516 1.2313 0.3221 1.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1503 -143.4835 -152.0334 10.2978 1.7237 1.6500

JOB |

Energies

Energy Value Units
SCF Done: -1023.52596250 Eh
Zero-point correction 0.483639 Eh
Thermal correction to Energy 0.508093 Eh
Thermal correction to Enthalpy 0.509037 Eh
Thermal correction to Gibbs Free Energy 0.431748 Eh
Sum of electronic and zero-point Energies -1023.042324 Eh
Sum of electronic and thermal Energies -1023.017870 Eh
Sum of electronic and thermal Enthalpies -1023.016925 Eh
Sum of electronic and thermal Free Energies -1023.094214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4515 -1.2386 -0.2939 1.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1998 -143.4951 -152.1190 -10.4258 -1.4286 1.3868

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