GENERAL INFO

Title: 000233020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO3
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: -1172.75629431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5361 -1.0226 1.0931 1.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4489 -153.1361 -162.9128 -5.1170 0.4033 7.3904

JOB |

Energies

Energy Value Units
SCF Done: -1172.75620866 Eh
Zero-point correction 0.470231 Eh
Thermal correction to Energy 0.496438 Eh
Thermal correction to Enthalpy 0.497382 Eh
Thermal correction to Gibbs Free Energy 0.409810 Eh
Sum of electronic and zero-point Energies -1172.285978 Eh
Sum of electronic and thermal Energies -1172.259771 Eh
Sum of electronic and thermal Enthalpies -1172.258827 Eh
Sum of electronic and thermal Free Energies -1172.346399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4501 -0.3551 -1.4837 1.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0183 -149.9457 -167.2957 4.3858 3.0896 0.2732

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