GENERAL INFO

Title: 000217318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133803
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: -1171.51211440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5628 1.3995 -1.1127 3.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7463 -150.6798 -168.1665 3.2931 -0.5508 8.7390

JOB |

Energies

Energy Value Units
SCF Done: -1171.51198710 Eh
Zero-point correction 0.450053 Eh
Thermal correction to Energy 0.473435 Eh
Thermal correction to Enthalpy 0.474379 Eh
Thermal correction to Gibbs Free Energy 0.397006 Eh
Sum of electronic and zero-point Energies -1171.061934 Eh
Sum of electronic and thermal Energies -1171.038552 Eh
Sum of electronic and thermal Enthalpies -1171.037608 Eh
Sum of electronic and thermal Free Energies -1171.114982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6925 -0.1079 -1.5836 3.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7513 -148.0012 -171.3636 -0.5955 -1.7785 -2.8455

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