GENERAL INFO

Title: 000229954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H21N3O5
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: -1579.67600391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1884 5.8072 2.8056 6.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.3929 -226.4825 -195.7030 -0.6955 -3.2707 1.1532

JOB |

Energies

Energy Value Units
SCF Done: -1579.67600596 Eh
Zero-point correction 0.422213 Eh
Thermal correction to Energy 0.451490 Eh
Thermal correction to Enthalpy 0.452434 Eh
Thermal correction to Gibbs Free Energy 0.355444 Eh
Sum of electronic and zero-point Energies -1579.253793 Eh
Sum of electronic and thermal Energies -1579.224516 Eh
Sum of electronic and thermal Enthalpies -1579.223572 Eh
Sum of electronic and thermal Free Energies -1579.320562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2289 -2.6141 -2.7305 6.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5651 -258.1918 -196.0097 16.3581 5.7592 -5.5008

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