GENERAL INFO

Title: 000046996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 N 2 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: -1416.09606693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7010 -3.9025 -3.4428 5.2511

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.2501 -168.8209 -187.9099 -18.8370 -8.1560 -4.2783

JOB |

Energies

Energy Value Units
SCF Done: -1416.09595011 Eh
Zero-point correction 0.486899 Eh
Thermal correction to Energy 0.515395 Eh
Thermal correction to Enthalpy 0.516339 Eh
Thermal correction to Gibbs Free Energy 0.422776 Eh
Sum of electronic and zero-point Energies -1415.609052 Eh
Sum of electronic and thermal Energies -1415.580556 Eh
Sum of electronic and thermal Enthalpies -1415.579611 Eh
Sum of electronic and thermal Free Energies -1415.673174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3934 -3.3660 3.2429 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7405 -195.5026 -184.8658 21.0619 -3.3559 4.4473

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