GENERAL INFO

Title: 000201589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119514
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: -1056.11844274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6314 -1.5129 4.2000 4.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9572 -133.2816 -138.9999 -8.9153 0.5916 8.2751

JOB |

Energies

Energy Value Units
SCF Done: -1056.11844684 Eh
Zero-point correction 0.405300 Eh
Thermal correction to Energy 0.429864 Eh
Thermal correction to Enthalpy 0.430808 Eh
Thermal correction to Gibbs Free Energy 0.347984 Eh
Sum of electronic and zero-point Energies -1055.713147 Eh
Sum of electronic and thermal Energies -1055.688583 Eh
Sum of electronic and thermal Enthalpies -1055.687639 Eh
Sum of electronic and thermal Free Energies -1055.770463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2663 1.4019 -3.9358 4.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2017 -128.5899 -148.6793 5.8337 1.6310 -1.4211

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