GENERAL INFO

Title: 000124431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 29 N 1 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: -1324.89131489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7349 1.6077 2.1027 2.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5022 -178.0600 -173.8863 -0.2175 1.9389 0.9807

JOB |

Energies

Energy Value Units
SCF Done: -1324.89134836 Eh
Zero-point correction 0.494806 Eh
Thermal correction to Energy 0.522324 Eh
Thermal correction to Enthalpy 0.523269 Eh
Thermal correction to Gibbs Free Energy 0.429313 Eh
Sum of electronic and zero-point Energies -1324.396542 Eh
Sum of electronic and thermal Energies -1324.369024 Eh
Sum of electronic and thermal Enthalpies -1324.368080 Eh
Sum of electronic and thermal Free Energies -1324.462036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8898 -2.5907 0.2054 2.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2681 -174.7616 -177.1605 1.2946 -1.6391 -1.7461

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