GENERAL INFO

Title: 000246952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -981.002611974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8629 0.8111 -1.6920 2.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7455 -126.4805 -140.6398 -2.5478 -3.2292 -4.6732

JOB |

Energies

Energy Value Units
SCF Done: -981.002637593 Eh
Zero-point correction 0.406590 Eh
Thermal correction to Energy 0.427228 Eh
Thermal correction to Enthalpy 0.428172 Eh
Thermal correction to Gibbs Free Energy 0.356601 Eh
Sum of electronic and zero-point Energies -980.596048 Eh
Sum of electronic and thermal Energies -980.575410 Eh
Sum of electronic and thermal Enthalpies -980.574465 Eh
Sum of electronic and thermal Free Energies -980.646037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8657 -0.7979 1.6954 2.6442

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2931 -126.7645 -140.4169 2.4512 3.5981 -4.7945

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