GENERAL INFO

Title: 000254716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO4
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: -1051.65080509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0963 -1.1119 -2.0357 3.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1510 -117.7477 -133.0634 -4.7433 10.6581 -8.0621

JOB |

Energies

Energy Value Units
SCF Done: -1051.65072818 Eh
Zero-point correction 0.333607 Eh
Thermal correction to Energy 0.354892 Eh
Thermal correction to Enthalpy 0.355836 Eh
Thermal correction to Gibbs Free Energy 0.278191 Eh
Sum of electronic and zero-point Energies -1051.317121 Eh
Sum of electronic and thermal Energies -1051.295836 Eh
Sum of electronic and thermal Enthalpies -1051.294892 Eh
Sum of electronic and thermal Free Energies -1051.372537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0285 0.0353 -2.3788 3.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8063 -115.6806 -136.5615 -9.4986 6.5803 1.7496

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