GENERAL INFO

Title: 000212576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22N2O4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1412.04001378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1630 2.1631 0.3634 3.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
430.6064 -152.6551 -170.2169 -4.4685 -30.9328 2.7409

JOB |

Energies

Energy Value Units
SCF Done: -1412.03999392 Eh
Zero-point correction 0.421005 Eh
Thermal correction to Energy 0.448648 Eh
Thermal correction to Enthalpy 0.449592 Eh
Thermal correction to Gibbs Free Energy 0.357879 Eh
Sum of electronic and zero-point Energies -1411.618989 Eh
Sum of electronic and thermal Energies -1411.591346 Eh
Sum of electronic and thermal Enthalpies -1411.590402 Eh
Sum of electronic and thermal Free Energies -1411.682115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0849 -2.0583 1.0509 3.8546

Quadrupole moment

XX YY ZZ XY XZ YZ
430.6694 -156.0767 -166.8545 23.6078 18.5445 -7.7113

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