GENERAL INFO

Title: 000270802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO3
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: -1057.35480319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0248 -2.8019 0.2427 3.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5509 -143.6343 -143.6233 -4.5999 6.9740 -7.0710

JOB |

Energies

Energy Value Units
SCF Done: -1057.35487150 Eh
Zero-point correction 0.432827 Eh
Thermal correction to Energy 0.454808 Eh
Thermal correction to Enthalpy 0.455752 Eh
Thermal correction to Gibbs Free Energy 0.382850 Eh
Sum of electronic and zero-point Energies -1056.922045 Eh
Sum of electronic and thermal Energies -1056.900063 Eh
Sum of electronic and thermal Enthalpies -1056.899119 Eh
Sum of electronic and thermal Free Energies -1056.972022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0667 -2.7808 -0.0459 3.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5569 -142.9498 -144.5179 5.1283 6.5113 7.1998

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