GENERAL INFO

Title: 000297056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31NO3
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: -1211.96614843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6987 -0.7298 2.1522 2.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4924 -159.2257 -161.3204 -9.5960 -0.2424 0.9171

JOB |

Energies

Energy Value Units
SCF Done: -1211.96611582 Eh
Zero-point correction 0.497664 Eh
Thermal correction to Energy 0.525361 Eh
Thermal correction to Enthalpy 0.526305 Eh
Thermal correction to Gibbs Free Energy 0.436558 Eh
Sum of electronic and zero-point Energies -1211.468452 Eh
Sum of electronic and thermal Energies -1211.440755 Eh
Sum of electronic and thermal Enthalpies -1211.439811 Eh
Sum of electronic and thermal Free Energies -1211.529558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7311 0.8646 -2.0753 2.8375

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7533 -159.3208 -161.1541 9.5322 1.0873 1.1082

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