GENERAL INFO

Title: 000235282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO4
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: -1132.44222349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0523 -0.8288 -1.2387 1.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5345 -133.8939 -147.1154 13.1830 3.2227 -11.4311

JOB |

Energies

Energy Value Units
SCF Done: -1132.44228950 Eh
Zero-point correction 0.434091 Eh
Thermal correction to Energy 0.459750 Eh
Thermal correction to Enthalpy 0.460694 Eh
Thermal correction to Gibbs Free Energy 0.377034 Eh
Sum of electronic and zero-point Energies -1132.008199 Eh
Sum of electronic and thermal Energies -1131.982540 Eh
Sum of electronic and thermal Enthalpies -1131.981595 Eh
Sum of electronic and thermal Free Energies -1132.065256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3264 0.5938 -1.3297 1.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5816 -128.8615 -148.6395 11.9136 -0.8273 4.9259

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