GENERAL INFO

Title: 000050965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.49037757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2503 1.5506 3.6597 4.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6097 -112.1103 -120.9112 1.4469 -2.0530 3.5996

JOB |

Energies

Energy Value Units
SCF Done: -1056.49033058 Eh
Zero-point correction 0.421291 Eh
Thermal correction to Energy 0.444945 Eh
Thermal correction to Enthalpy 0.445890 Eh
Thermal correction to Gibbs Free Energy 0.368185 Eh
Sum of electronic and zero-point Energies -1056.069040 Eh
Sum of electronic and thermal Energies -1056.045385 Eh
Sum of electronic and thermal Enthalpies -1056.044441 Eh
Sum of electronic and thermal Free Energies -1056.122146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7351 1.2796 3.3950 4.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3974 -112.3190 -121.1641 1.9878 -1.6047 3.7055

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