GENERAL INFO

Title: 000210630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127027
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: -1172.70235689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1978 -0.4539 -0.9316 3.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1571 -152.9278 -156.0966 -0.8224 -3.6233 -0.4231

JOB |

Energies

Energy Value Units
SCF Done: -1172.70232840 Eh
Zero-point correction 0.470456 Eh
Thermal correction to Energy 0.495544 Eh
Thermal correction to Enthalpy 0.496489 Eh
Thermal correction to Gibbs Free Energy 0.412315 Eh
Sum of electronic and zero-point Energies -1172.231872 Eh
Sum of electronic and thermal Energies -1172.206784 Eh
Sum of electronic and thermal Enthalpies -1172.205840 Eh
Sum of electronic and thermal Free Energies -1172.290013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6946 2.0070 0.0828 3.3609

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0228 -153.9805 -153.7928 2.5567 -2.0989 0.8372

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