GENERAL INFO

Title: 000274813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO2
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: -1098.76851204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5348 -1.0508 0.8421 1.4489

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2866 -151.3462 -150.1091 5.3082 1.0835 -2.6456

JOB |

Energies

Energy Value Units
SCF Done: -1098.76831905 Eh
Zero-point correction 0.486391 Eh
Thermal correction to Energy 0.513096 Eh
Thermal correction to Enthalpy 0.514040 Eh
Thermal correction to Gibbs Free Energy 0.423478 Eh
Sum of electronic and zero-point Energies -1098.281928 Eh
Sum of electronic and thermal Energies -1098.255223 Eh
Sum of electronic and thermal Enthalpies -1098.254279 Eh
Sum of electronic and thermal Free Energies -1098.344841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5128 1.1644 -0.6943 1.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8385 -150.5321 -150.8566 -4.6097 -2.1083 -2.6707

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