GENERAL INFO

Title: 000249113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.660771034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4192 -5.5565 1.7514 5.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0117 -140.8519 -133.1525 -17.9560 6.1957 4.0069

JOB |

Energies

Energy Value Units
SCF Done: -977.660646242 Eh
Zero-point correction 0.353195 Eh
Thermal correction to Energy 0.372646 Eh
Thermal correction to Enthalpy 0.373590 Eh
Thermal correction to Gibbs Free Energy 0.304527 Eh
Sum of electronic and zero-point Energies -977.307451 Eh
Sum of electronic and thermal Energies -977.288001 Eh
Sum of electronic and thermal Enthalpies -977.287056 Eh
Sum of electronic and thermal Free Energies -977.356120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5077 -5.8030 0.0652 5.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2339 -141.1105 -131.5567 -18.9376 0.1412 0.2091

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