GENERAL INFO

Title: 000233009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3
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: -976.502745657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6109 0.4885 -1.6213 1.8001

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3916 -115.0032 -135.0967 2.3685 0.8929 3.7670

JOB |

Energies

Energy Value Units
SCF Done: -976.502758394 Eh
Zero-point correction 0.330450 Eh
Thermal correction to Energy 0.350551 Eh
Thermal correction to Enthalpy 0.351495 Eh
Thermal correction to Gibbs Free Energy 0.278797 Eh
Sum of electronic and zero-point Energies -976.172309 Eh
Sum of electronic and thermal Energies -976.152207 Eh
Sum of electronic and thermal Enthalpies -976.151263 Eh
Sum of electronic and thermal Free Energies -976.223962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5437 -0.2709 -1.6946 1.8002

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9702 -115.0890 -135.9925 2.7997 -0.3835 -0.1205

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