GENERAL INFO

Title: 000135750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 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: -1362.04665902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4516 -2.7332 0.3101 4.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6955 -184.1036 -180.5801 16.4755 11.6841 2.8719

JOB |

Energies

Energy Value Units
SCF Done: -1362.04675358 Eh
Zero-point correction 0.491137 Eh
Thermal correction to Energy 0.520005 Eh
Thermal correction to Enthalpy 0.520950 Eh
Thermal correction to Gibbs Free Energy 0.430153 Eh
Sum of electronic and zero-point Energies -1361.555616 Eh
Sum of electronic and thermal Energies -1361.526748 Eh
Sum of electronic and thermal Enthalpies -1361.525804 Eh
Sum of electronic and thermal Free Energies -1361.616600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6062 -2.5304 -0.2662 4.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9813 -182.1644 -181.1526 -18.1065 10.9916 -3.0818

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