GENERAL INFO

Title: 000147730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 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: -1445.32278460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4663 2.8381 -0.5505 8.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6563 -167.8769 -173.2951 -20.6820 4.8127 4.5389

JOB |

Energies

Energy Value Units
SCF Done: -1445.32276291 Eh
Zero-point correction 0.357296 Eh
Thermal correction to Energy 0.382436 Eh
Thermal correction to Enthalpy 0.383380 Eh
Thermal correction to Gibbs Free Energy 0.302316 Eh
Sum of electronic and zero-point Energies -1444.965467 Eh
Sum of electronic and thermal Energies -1444.940327 Eh
Sum of electronic and thermal Enthalpies -1444.939383 Eh
Sum of electronic and thermal Free Energies -1445.020447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4364 -2.8968 0.6820 8.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7389 -171.1271 -170.2750 -20.8893 0.6911 -4.5669

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