GENERAL INFO

Title: 000018973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1323.97728903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6658 -2.4693 -0.0418 4.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2856 -160.7461 -180.2810 -5.0867 -0.1598 -2.0265

JOB |

Energies

Energy Value Units
SCF Done: -1323.97725325 Eh
Zero-point correction 0.483673 Eh
Thermal correction to Energy 0.512679 Eh
Thermal correction to Enthalpy 0.513623 Eh
Thermal correction to Gibbs Free Energy 0.421646 Eh
Sum of electronic and zero-point Energies -1323.493580 Eh
Sum of electronic and thermal Energies -1323.464575 Eh
Sum of electronic and thermal Enthalpies -1323.463630 Eh
Sum of electronic and thermal Free Energies -1323.555607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3565 2.8725 -0.1469 4.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.1964 -160.5135 -180.0846 0.8636 0.5398 -2.9042

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