GENERAL INFO

Title: 000182869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 3
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: -881.939981132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7992 -2.5693 -0.1131 2.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3146 -110.3722 -120.6312 -7.3037 -1.8962 1.1335

JOB |

Energies

Energy Value Units
SCF Done: -881.940048157 Eh
Zero-point correction 0.285656 Eh
Thermal correction to Energy 0.303198 Eh
Thermal correction to Enthalpy 0.304142 Eh
Thermal correction to Gibbs Free Energy 0.239171 Eh
Sum of electronic and zero-point Energies -881.654392 Eh
Sum of electronic and thermal Energies -881.636850 Eh
Sum of electronic and thermal Enthalpies -881.635906 Eh
Sum of electronic and thermal Free Energies -881.700877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6866 2.6040 0.0388 2.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0798 -108.9854 -120.7800 -8.1033 0.0162 -0.0350

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