GENERAL INFO

Title: 000280237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174870
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: -1051.56301735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0152 -1.4238 4.5989 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2091 -128.5658 -126.1833 -0.0139 -0.0049 0.1362

JOB |

Energies

Energy Value Units
SCF Done: -1051.56306773 Eh
Zero-point correction 0.333401 Eh
Thermal correction to Energy 0.354418 Eh
Thermal correction to Enthalpy 0.355363 Eh
Thermal correction to Gibbs Free Energy 0.283655 Eh
Sum of electronic and zero-point Energies -1051.229667 Eh
Sum of electronic and thermal Energies -1051.208649 Eh
Sum of electronic and thermal Enthalpies -1051.207705 Eh
Sum of electronic and thermal Free Energies -1051.279412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -1.5661 -4.5521 4.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2090 -128.2841 -126.3014 0.0146 -0.0100 0.3339

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