GENERAL INFO

Title: 000038343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24981
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: -940.573821112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0319 0.2545 -2.0030 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0045 -121.3788 -126.6846 5.1564 -0.9362 0.6200

JOB |

Energies

Energy Value Units
SCF Done: -940.573802299 Eh
Zero-point correction 0.354698 Eh
Thermal correction to Energy 0.374518 Eh
Thermal correction to Enthalpy 0.375462 Eh
Thermal correction to Gibbs Free Energy 0.304528 Eh
Sum of electronic and zero-point Energies -940.219105 Eh
Sum of electronic and thermal Energies -940.199285 Eh
Sum of electronic and thermal Enthalpies -940.198340 Eh
Sum of electronic and thermal Free Energies -940.269274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8014 0.9475 1.8978 2.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4814 -122.9759 -127.1128 3.2800 -0.1389 0.3618

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