GENERAL INFO

Title: 000057013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 27 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: -1360.80755125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9457 2.9455 -1.2900 3.7584

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9792 -165.1401 -171.9378 6.5945 -6.9387 1.3328

JOB |

Energies

Energy Value Units
SCF Done: -1360.80737962 Eh
Zero-point correction 0.469330 Eh
Thermal correction to Energy 0.496337 Eh
Thermal correction to Enthalpy 0.497281 Eh
Thermal correction to Gibbs Free Energy 0.408393 Eh
Sum of electronic and zero-point Energies -1360.338049 Eh
Sum of electronic and thermal Energies -1360.311043 Eh
Sum of electronic and thermal Enthalpies -1360.310098 Eh
Sum of electronic and thermal Free Energies -1360.398987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5803 -0.1542 1.1319 3.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2186 -186.2429 -171.7776 -8.4964 2.3948 6.1608

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