GENERAL INFO

Title: 000034772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -940.574901339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2637 3.5931 -0.9102 3.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7377 -135.2981 -121.7840 3.7331 9.9884 -3.0085

JOB |

Energies

Energy Value Units
SCF Done: -940.574750237 Eh
Zero-point correction 0.354402 Eh
Thermal correction to Energy 0.373673 Eh
Thermal correction to Enthalpy 0.374617 Eh
Thermal correction to Gibbs Free Energy 0.303041 Eh
Sum of electronic and zero-point Energies -940.220349 Eh
Sum of electronic and thermal Energies -940.201077 Eh
Sum of electronic and thermal Enthalpies -940.200133 Eh
Sum of electronic and thermal Free Energies -940.271709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2604 -3.7065 -0.0965 3.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4441 -133.4356 -123.8632 1.6550 -10.5111 5.7111

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