GENERAL INFO

Title: 000213419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO3
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: -1056.12264194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8840 -0.3203 -2.5775 2.7437

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7633 -135.1723 -143.6278 5.3469 2.2086 -8.5160

JOB |

Energies

Energy Value Units
SCF Done: -1056.12274092 Eh
Zero-point correction 0.408081 Eh
Thermal correction to Energy 0.431306 Eh
Thermal correction to Enthalpy 0.432250 Eh
Thermal correction to Gibbs Free Energy 0.352487 Eh
Sum of electronic and zero-point Energies -1055.714660 Eh
Sum of electronic and thermal Energies -1055.691435 Eh
Sum of electronic and thermal Enthalpies -1055.690490 Eh
Sum of electronic and thermal Free Energies -1055.770254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0267 -0.8275 -2.4051 2.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6528 -133.1991 -148.6232 4.2228 -0.5237 5.3716

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