GENERAL INFO

Title: 000266723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H27NO5
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: -1397.82257122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9496 -2.6219 -0.4587 3.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7582 -177.2628 -163.1021 10.3408 -4.5884 9.0569

JOB |

Energies

Energy Value Units
SCF Done: -1397.82247869 Eh
Zero-point correction 0.471089 Eh
Thermal correction to Energy 0.497204 Eh
Thermal correction to Enthalpy 0.498148 Eh
Thermal correction to Gibbs Free Energy 0.418954 Eh
Sum of electronic and zero-point Energies -1397.351390 Eh
Sum of electronic and thermal Energies -1397.325274 Eh
Sum of electronic and thermal Enthalpies -1397.324330 Eh
Sum of electronic and thermal Free Energies -1397.403525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0184 2.5984 -0.2474 3.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0112 -175.6856 -164.5075 9.8931 5.7705 -10.0968

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