GENERAL INFO

Title: 000278038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H19NO4
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: -1394.17595177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2571 4.4340 3.5145 6.5285

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7694 -175.0309 -175.4805 2.6210 2.7545 -4.5806

JOB |

Energies

Energy Value Units
SCF Done: -1394.17592303 Eh
Zero-point correction 0.387074 Eh
Thermal correction to Energy 0.413131 Eh
Thermal correction to Enthalpy 0.414075 Eh
Thermal correction to Gibbs Free Energy 0.329050 Eh
Sum of electronic and zero-point Energies -1393.788849 Eh
Sum of electronic and thermal Energies -1393.762792 Eh
Sum of electronic and thermal Enthalpies -1393.761848 Eh
Sum of electronic and thermal Free Energies -1393.846873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5158 5.2690 -1.5780 6.5279

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1308 -177.6477 -172.2452 -4.1337 2.1477 3.3485

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