GENERAL INFO

Title: 000295623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO5
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: -1244.53702301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1081 -2.3340 2.7629 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7729 -160.8227 -155.9502 0.4111 -7.3821 8.8173

JOB |

Energies

Energy Value Units
SCF Done: -1244.53704618 Eh
Zero-point correction 0.422453 Eh
Thermal correction to Energy 0.448452 Eh
Thermal correction to Enthalpy 0.449396 Eh
Thermal correction to Gibbs Free Energy 0.366087 Eh
Sum of electronic and zero-point Energies -1244.114593 Eh
Sum of electronic and thermal Energies -1244.088594 Eh
Sum of electronic and thermal Enthalpies -1244.087650 Eh
Sum of electronic and thermal Free Energies -1244.170959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1657 -2.6782 -2.4278 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2920 -162.6796 -154.3854 -1.3146 -6.2242 -7.7498

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