GENERAL INFO

Title: 000267112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO
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: -788.148301993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4496 1.9130 0.0979 2.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7554 -105.9528 -109.2931 14.1558 -5.0273 -2.9822

JOB |

Energies

Energy Value Units
SCF Done: -788.148314769 Eh
Zero-point correction 0.314580 Eh
Thermal correction to Energy 0.332463 Eh
Thermal correction to Enthalpy 0.333407 Eh
Thermal correction to Gibbs Free Energy 0.268682 Eh
Sum of electronic and zero-point Energies -787.833734 Eh
Sum of electronic and thermal Energies -787.815852 Eh
Sum of electronic and thermal Enthalpies -787.814908 Eh
Sum of electronic and thermal Free Energies -787.879633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3621 -1.9751 -0.1224 2.4024

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6136 -107.7182 -109.5724 14.1958 6.3705 2.2968

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