GENERAL INFO

Title: 000163215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 18 N 4 O 7
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: -1935.26667452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2711 0.0934 6.6794 6.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7378 -213.6553 -269.5628 -24.5116 -4.4995 -5.6215

JOB |

Energies

Energy Value Units
SCF Done: -1935.26670527 Eh
Zero-point correction 0.423132 Eh
Thermal correction to Energy 0.456380 Eh
Thermal correction to Enthalpy 0.457324 Eh
Thermal correction to Gibbs Free Energy 0.354801 Eh
Sum of electronic and zero-point Energies -1934.843574 Eh
Sum of electronic and thermal Energies -1934.810325 Eh
Sum of electronic and thermal Enthalpies -1934.809381 Eh
Sum of electronic and thermal Free Energies -1934.911904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2357 -0.1379 -6.6794 6.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0189 -227.6329 -269.7451 -10.8965 0.2347 4.7465

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