GENERAL INFO

Title: 000279645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NO3
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: -975.196234397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6812 2.5600 1.4762 3.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4847 -138.1401 -127.5241 -8.9190 -3.2037 -1.6009

JOB |

Energies

Energy Value Units
SCF Done: -975.196254856 Eh
Zero-point correction 0.303183 Eh
Thermal correction to Energy 0.324734 Eh
Thermal correction to Enthalpy 0.325678 Eh
Thermal correction to Gibbs Free Energy 0.250956 Eh
Sum of electronic and zero-point Energies -974.893071 Eh
Sum of electronic and thermal Energies -974.871521 Eh
Sum of electronic and thermal Enthalpies -974.870577 Eh
Sum of electronic and thermal Free Energies -974.945299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7770 -2.9187 -0.2731 3.0326

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2855 -135.9442 -129.3835 -10.6490 -4.6316 -4.2530

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