GENERAL INFO

Title: 000272837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.099128841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8682 0.5677 0.0739 1.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9511 -89.8801 -132.3272 -1.3880 0.1258 -4.6658

JOB |

Energies

Energy Value Units
SCF Done: -974.099152897 Eh
Zero-point correction 0.284814 Eh
Thermal correction to Energy 0.303765 Eh
Thermal correction to Enthalpy 0.304709 Eh
Thermal correction to Gibbs Free Energy 0.235313 Eh
Sum of electronic and zero-point Energies -973.814339 Eh
Sum of electronic and thermal Energies -973.795388 Eh
Sum of electronic and thermal Enthalpies -973.794444 Eh
Sum of electronic and thermal Free Energies -973.863840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9143 -0.4708 0.1553 1.0401

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2148 -89.4428 -132.8180 1.7930 -0.2304 1.4140

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