GENERAL INFO

Title: 000266046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO4
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: -1050.36636772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8330 -6.3863 -1.4890 6.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2429 -125.7223 -136.0490 -15.3907 1.2270 -3.6619

JOB |

Energies

Energy Value Units
SCF Done: -1050.36636680 Eh
Zero-point correction 0.309229 Eh
Thermal correction to Energy 0.329934 Eh
Thermal correction to Enthalpy 0.330878 Eh
Thermal correction to Gibbs Free Energy 0.260637 Eh
Sum of electronic and zero-point Energies -1050.057138 Eh
Sum of electronic and thermal Energies -1050.036433 Eh
Sum of electronic and thermal Enthalpies -1050.035488 Eh
Sum of electronic and thermal Free Energies -1050.105730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4372 -6.5015 -1.1105 6.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2130 -128.5101 -136.0086 -15.0384 1.1282 -4.3239

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