GENERAL INFO

Title: 000180620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 H 25 N 1 O 4
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: -1473.83016304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3257 6.4005 -3.9400 7.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1352 -197.2646 -176.7278 -0.7526 -7.6576 -0.4563

JOB |

Energies

Energy Value Units
SCF Done: -1473.83022696 Eh
Zero-point correction 0.465361 Eh
Thermal correction to Energy 0.493589 Eh
Thermal correction to Enthalpy 0.494533 Eh
Thermal correction to Gibbs Free Energy 0.407403 Eh
Sum of electronic and zero-point Energies -1473.364866 Eh
Sum of electronic and thermal Energies -1473.336638 Eh
Sum of electronic and thermal Enthalpies -1473.335694 Eh
Sum of electronic and thermal Free Energies -1473.422824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2352 4.6575 2.7383 7.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5169 -193.7712 -173.8114 0.9053 -3.2960 0.1960

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