GENERAL INFO

Title: 000299356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO3
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: -1094.19515126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7205 1.8684 0.0959 5.0777

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9670 -153.4138 -150.2969 -3.0371 -3.6958 -3.3972

JOB |

Energies

Energy Value Units
SCF Done: -1094.19510847 Eh
Zero-point correction 0.413412 Eh
Thermal correction to Energy 0.437139 Eh
Thermal correction to Enthalpy 0.438083 Eh
Thermal correction to Gibbs Free Energy 0.357535 Eh
Sum of electronic and zero-point Energies -1093.781697 Eh
Sum of electronic and thermal Energies -1093.757969 Eh
Sum of electronic and thermal Enthalpies -1093.757025 Eh
Sum of electronic and thermal Free Energies -1093.837573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7511 1.7847 0.1516 5.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3269 -153.1188 -150.5689 -2.3378 -3.6351 -3.5693

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