GENERAL INFO

Title: 000026426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30 N 2 O 2
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: -1267.01617535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0681 4.1696 -2.6156 5.3389

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7178 -172.6448 -176.2127 -11.3035 9.6130 5.2529

JOB |

Energies

Energy Value Units
SCF Done: -1267.01610698 Eh
Zero-point correction 0.498281 Eh
Thermal correction to Energy 0.526487 Eh
Thermal correction to Enthalpy 0.527431 Eh
Thermal correction to Gibbs Free Energy 0.435523 Eh
Sum of electronic and zero-point Energies -1266.517826 Eh
Sum of electronic and thermal Energies -1266.489620 Eh
Sum of electronic and thermal Enthalpies -1266.488676 Eh
Sum of electronic and thermal Free Energies -1266.580584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6229 4.0853 -3.0296 5.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5521 -175.6320 -176.3830 -9.8276 10.3235 6.2350

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