GENERAL INFO

Title: 000057173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36156
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: -1324.93540424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6594 2.8252 1.7835 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0832 -170.1522 -178.6579 5.0754 1.8119 -0.2953

JOB |

Energies

Energy Value Units
SCF Done: -1324.93508231 Eh
Zero-point correction 0.493332 Eh
Thermal correction to Energy 0.520528 Eh
Thermal correction to Enthalpy 0.521472 Eh
Thermal correction to Gibbs Free Energy 0.432095 Eh
Sum of electronic and zero-point Energies -1324.441750 Eh
Sum of electronic and thermal Energies -1324.414554 Eh
Sum of electronic and thermal Enthalpies -1324.413610 Eh
Sum of electronic and thermal Free Energies -1324.502987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1642 3.1923 1.5349 3.7285

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8672 -171.7967 -178.3212 5.6850 1.5691 -0.8634

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