GENERAL INFO

Title: 000127395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 23 N 1 O 6
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: -1546.84070351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7153 -1.5526 2.7959 3.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3752 -193.1975 -208.1125 3.7083 -40.5723 -10.9831

JOB |

Energies

Energy Value Units
SCF Done: -1546.84061095 Eh
Zero-point correction 0.437734 Eh
Thermal correction to Energy 0.468074 Eh
Thermal correction to Enthalpy 0.469019 Eh
Thermal correction to Gibbs Free Energy 0.367872 Eh
Sum of electronic and zero-point Energies -1546.402877 Eh
Sum of electronic and thermal Energies -1546.372537 Eh
Sum of electronic and thermal Enthalpies -1546.371592 Eh
Sum of electronic and thermal Free Energies -1546.472739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8331 -2.9121 -1.2526 3.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0276 -206.7270 -195.3383 41.5387 -1.5262 8.3368

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