GENERAL INFO

Title: 000202295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27NO3
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: -1171.51119763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6734 1.3260 0.7612 1.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4461 -157.6853 -153.7327 2.1312 -7.0076 2.8698

JOB |

Energies

Energy Value Units
SCF Done: -1171.51135674 Eh
Zero-point correction 0.450989 Eh
Thermal correction to Energy 0.475394 Eh
Thermal correction to Enthalpy 0.476339 Eh
Thermal correction to Gibbs Free Energy 0.393755 Eh
Sum of electronic and zero-point Energies -1171.060368 Eh
Sum of electronic and thermal Energies -1171.035962 Eh
Sum of electronic and thermal Enthalpies -1171.035018 Eh
Sum of electronic and thermal Free Energies -1171.117602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6536 1.3801 0.6781 1.6708

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2609 -157.3707 -154.5395 1.3131 -7.0279 3.1370

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