GENERAL INFO

Title: 000177134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 4
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: -1050.39040821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3424 -1.8656 -1.0253 3.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3776 -118.4653 -137.1303 -4.3928 -3.3344 0.7615

JOB |

Energies

Energy Value Units
SCF Done: -1050.39041422 Eh
Zero-point correction 0.314438 Eh
Thermal correction to Energy 0.333310 Eh
Thermal correction to Enthalpy 0.334254 Eh
Thermal correction to Gibbs Free Energy 0.268496 Eh
Sum of electronic and zero-point Energies -1050.075976 Eh
Sum of electronic and thermal Energies -1050.057105 Eh
Sum of electronic and thermal Enthalpies -1050.056160 Eh
Sum of electronic and thermal Free Energies -1050.121918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2895 -1.9375 1.0631 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0228 -118.2108 -137.1382 3.9187 -2.1592 -0.4245

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