GENERAL INFO

Title: 000270764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H25NO4
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: -1435.72091392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1111 -0.2460 -3.4997 3.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4149 -177.7919 -191.1880 4.5407 -4.7222 11.2000

JOB |

Energies

Energy Value Units
SCF Done: -1435.72095216 Eh
Zero-point correction 0.456877 Eh
Thermal correction to Energy 0.486549 Eh
Thermal correction to Enthalpy 0.487494 Eh
Thermal correction to Gibbs Free Energy 0.393572 Eh
Sum of electronic and zero-point Energies -1435.264075 Eh
Sum of electronic and thermal Energies -1435.234403 Eh
Sum of electronic and thermal Enthalpies -1435.233459 Eh
Sum of electronic and thermal Free Energies -1435.327380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1891 -0.0391 3.4825 3.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7372 -179.7032 -190.4151 -3.1222 3.9524 11.5448

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