GENERAL INFO

Title: 000298418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H27NO4
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: -1398.90162500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4359 2.5702 -1.4331 4.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8962 -180.5237 -181.7676 -20.4416 15.8727 -7.2443

JOB |

Energies

Energy Value Units
SCF Done: -1398.90148580 Eh
Zero-point correction 0.475081 Eh
Thermal correction to Energy 0.503144 Eh
Thermal correction to Enthalpy 0.504088 Eh
Thermal correction to Gibbs Free Energy 0.411418 Eh
Sum of electronic and zero-point Energies -1398.426404 Eh
Sum of electronic and thermal Energies -1398.398342 Eh
Sum of electronic and thermal Enthalpies -1398.397398 Eh
Sum of electronic and thermal Free Energies -1398.490068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7298 2.4114 -0.8637 4.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.8696 -172.9896 -184.8463 -15.0346 10.5390 -7.5018

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