GENERAL INFO

Title: 000039348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 O 1
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: -905.872453029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3325 0.1801 2.7673 3.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6787 -129.6640 -133.1221 4.4277 0.3651 6.4080

JOB |

Energies

Energy Value Units
SCF Done: -905.872396462 Eh
Zero-point correction 0.402480 Eh
Thermal correction to Energy 0.422719 Eh
Thermal correction to Enthalpy 0.423663 Eh
Thermal correction to Gibbs Free Energy 0.349421 Eh
Sum of electronic and zero-point Energies -905.469917 Eh
Sum of electronic and thermal Energies -905.449678 Eh
Sum of electronic and thermal Enthalpies -905.448733 Eh
Sum of electronic and thermal Free Energies -905.522975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3662 -1.1498 2.5057 3.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2371 -125.8462 -137.1615 4.0733 1.0531 -3.6206

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