GENERAL INFO

Title: 000266641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H27NO2
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: -1286.70395962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1020 -4.4987 -2.0048 5.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0323 -177.1542 -175.3313 1.3396 8.7772 -1.5962

JOB |

Energies

Energy Value Units
SCF Done: -1286.70388784 Eh
Zero-point correction 0.468835 Eh
Thermal correction to Energy 0.496331 Eh
Thermal correction to Enthalpy 0.497275 Eh
Thermal correction to Gibbs Free Energy 0.409608 Eh
Sum of electronic and zero-point Energies -1286.235053 Eh
Sum of electronic and thermal Energies -1286.207557 Eh
Sum of electronic and thermal Enthalpies -1286.206612 Eh
Sum of electronic and thermal Free Energies -1286.294280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2102 3.8957 -0.0053 5.0480

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8256 -175.3227 -172.9293 1.0666 -4.8096 3.9250

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