GENERAL INFO

Title: 000146510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 26 N 4 O 3
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: -1449.11006647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2662 8.1534 -4.4469 9.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.2565 -188.6137 -182.1741 4.4075 -4.1578 -3.2221

JOB |

Energies

Energy Value Units
SCF Done: -1449.11001968 Eh
Zero-point correction 0.471160 Eh
Thermal correction to Energy 0.499401 Eh
Thermal correction to Enthalpy 0.500345 Eh
Thermal correction to Gibbs Free Energy 0.410505 Eh
Sum of electronic and zero-point Energies -1448.638860 Eh
Sum of electronic and thermal Energies -1448.610619 Eh
Sum of electronic and thermal Enthalpies -1448.609675 Eh
Sum of electronic and thermal Free Energies -1448.699515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7806 0.8831 -3.6732 9.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.1436 -204.0536 -181.7926 -7.6269 -3.6998 0.7823

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