GENERAL INFO

Title: 000059256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.14148470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5625 -3.3094 2.4580 5.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7061 -116.0222 -143.8270 -2.1509 0.6572 0.0398

JOB |

Energies

Energy Value Units
SCF Done: -1056.14143505 Eh
Zero-point correction 0.406522 Eh
Thermal correction to Energy 0.431157 Eh
Thermal correction to Enthalpy 0.432102 Eh
Thermal correction to Gibbs Free Energy 0.347815 Eh
Sum of electronic and zero-point Energies -1055.734914 Eh
Sum of electronic and thermal Energies -1055.710278 Eh
Sum of electronic and thermal Enthalpies -1055.709334 Eh
Sum of electronic and thermal Free Energies -1055.793620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4616 -3.5354 2.2809 5.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9184 -115.8773 -144.1880 -2.8412 1.1467 1.2657

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