GENERAL INFO

Title: 000264023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167249
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: -1051.58443228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3201 0.3322 1.6537 5.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9192 -118.4214 -124.6293 -2.6662 2.2892 1.5001

JOB |

Energies

Energy Value Units
SCF Done: -1051.58444605 Eh
Zero-point correction 0.333217 Eh
Thermal correction to Energy 0.354843 Eh
Thermal correction to Enthalpy 0.355787 Eh
Thermal correction to Gibbs Free Energy 0.280156 Eh
Sum of electronic and zero-point Energies -1051.251229 Eh
Sum of electronic and thermal Energies -1051.229603 Eh
Sum of electronic and thermal Enthalpies -1051.228659 Eh
Sum of electronic and thermal Free Energies -1051.304290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2782 -1.1176 -1.4311 5.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6493 -120.1566 -125.0220 7.1965 -2.5780 2.2992

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