GENERAL INFO

Title: 000209770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 N 2 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: -1377.84046295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5564 -1.7091 -5.1017 5.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1147 -184.3066 -186.6014 -0.0963 9.0916 -5.1497

JOB |

Energies

Energy Value Units
SCF Done: -1377.84039933 Eh
Zero-point correction 0.460778 Eh
Thermal correction to Energy 0.489184 Eh
Thermal correction to Enthalpy 0.490128 Eh
Thermal correction to Gibbs Free Energy 0.399137 Eh
Sum of electronic and zero-point Energies -1377.379621 Eh
Sum of electronic and thermal Energies -1377.351216 Eh
Sum of electronic and thermal Enthalpies -1377.350272 Eh
Sum of electronic and thermal Free Energies -1377.441263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3249 4.4939 -3.1428 5.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3138 -190.0984 -181.2061 4.0479 -7.1381 3.1035

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