GENERAL INFO

Title: 000065621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38494
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: -1323.99037021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3775 -1.0470 -0.8203 2.7243

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9947 -172.1116 -172.8691 -1.5214 -1.0405 6.0579

JOB |

Energies

Energy Value Units
SCF Done: -1323.99027553 Eh
Zero-point correction 0.486268 Eh
Thermal correction to Energy 0.514535 Eh
Thermal correction to Enthalpy 0.515479 Eh
Thermal correction to Gibbs Free Energy 0.422936 Eh
Sum of electronic and zero-point Energies -1323.504007 Eh
Sum of electronic and thermal Energies -1323.475740 Eh
Sum of electronic and thermal Enthalpies -1323.474796 Eh
Sum of electronic and thermal Free Energies -1323.567339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0084 -1.5839 -0.9359 2.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0731 -171.6609 -172.2102 4.2000 -2.1617 5.8436

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