GENERAL INFO

Title: 000196744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 21 N 3 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: -1730.12345598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7918 -1.3893 -0.5645 6.9554

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7982 -175.2747 -209.9887 14.5331 -13.2900 2.0281

JOB |

Energies

Energy Value Units
SCF Done: -1730.12343537 Eh
Zero-point correction 0.432654 Eh
Thermal correction to Energy 0.463184 Eh
Thermal correction to Enthalpy 0.464128 Eh
Thermal correction to Gibbs Free Energy 0.371452 Eh
Sum of electronic and zero-point Energies -1729.690782 Eh
Sum of electronic and thermal Energies -1729.660252 Eh
Sum of electronic and thermal Enthalpies -1729.659308 Eh
Sum of electronic and thermal Free Energies -1729.751983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0729 -3.2592 0.9391 6.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.4903 -187.4156 -208.6895 -25.5111 -11.0509 -4.9313

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