GENERAL INFO

Title: 000016051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 2
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: -979.822211875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2329 0.4920 0.8091 1.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6911 -128.6232 -130.5106 -4.5423 2.7181 4.9609

JOB |

Energies

Energy Value Units
SCF Done: -979.822133204 Eh
Zero-point correction 0.382947 Eh
Thermal correction to Energy 0.403970 Eh
Thermal correction to Enthalpy 0.404914 Eh
Thermal correction to Gibbs Free Energy 0.329321 Eh
Sum of electronic and zero-point Energies -979.439186 Eh
Sum of electronic and thermal Energies -979.418164 Eh
Sum of electronic and thermal Enthalpies -979.417220 Eh
Sum of electronic and thermal Free Energies -979.492812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3453 -0.4769 -0.6174 1.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8973 -126.8996 -133.3706 2.7616 -3.2726 4.1521

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