GENERAL INFO

Title: 000267738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H25NO4
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: -1359.51928145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0523 -2.9391 1.0527 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3601 -182.3521 -170.5304 1.7211 14.2746 -0.9745

JOB |

Energies

Energy Value Units
SCF Done: -1359.51938565 Eh
Zero-point correction 0.445311 Eh
Thermal correction to Energy 0.473501 Eh
Thermal correction to Enthalpy 0.474445 Eh
Thermal correction to Gibbs Free Energy 0.382943 Eh
Sum of electronic and zero-point Energies -1359.074075 Eh
Sum of electronic and thermal Energies -1359.045885 Eh
Sum of electronic and thermal Enthalpies -1359.044940 Eh
Sum of electronic and thermal Free Energies -1359.136442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0481 2.9990 0.8668 3.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4772 -182.2030 -170.4820 1.2164 -14.2746 1.8157

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