GENERAL INFO

Title: 000173772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 27 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: -1361.84207733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4952 -5.4554 3.7476 7.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8279 -186.4955 -190.4215 10.5011 -7.1669 -5.1511

JOB |

Energies

Energy Value Units
SCF Done: -1361.84202251 Eh
Zero-point correction 0.475089 Eh
Thermal correction to Energy 0.503362 Eh
Thermal correction to Enthalpy 0.504306 Eh
Thermal correction to Gibbs Free Energy 0.414667 Eh
Sum of electronic and zero-point Energies -1361.366934 Eh
Sum of electronic and thermal Energies -1361.338661 Eh
Sum of electronic and thermal Enthalpies -1361.337717 Eh
Sum of electronic and thermal Free Energies -1361.427356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2660 6.6893 -0.3951 7.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9406 -182.5630 -193.8332 -15.3292 1.0595 -1.5028

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