GENERAL INFO

Title: 000188549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -975.274614162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9467 -1.9768 1.3990 3.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7687 -107.4301 -137.0699 -4.4881 -0.1619 3.9112

JOB |

Energies

Energy Value Units
SCF Done: -975.274619571 Eh
Zero-point correction 0.305456 Eh
Thermal correction to Energy 0.325335 Eh
Thermal correction to Enthalpy 0.326279 Eh
Thermal correction to Gibbs Free Energy 0.255992 Eh
Sum of electronic and zero-point Energies -974.969164 Eh
Sum of electronic and thermal Energies -974.949285 Eh
Sum of electronic and thermal Enthalpies -974.948340 Eh
Sum of electronic and thermal Free Energies -975.018627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0030 -2.0062 -1.2718 3.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0354 -107.6688 -136.2826 4.2544 -0.9133 -4.9676

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