GENERAL INFO

Title: 000068823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43146
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: -881.964093318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2862 1.6716 -0.2012 2.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2508 -121.6711 -116.9960 -3.7516 2.0470 -0.8250

JOB |

Energies

Energy Value Units
SCF Done: -881.964036608 Eh
Zero-point correction 0.284354 Eh
Thermal correction to Energy 0.302590 Eh
Thermal correction to Enthalpy 0.303534 Eh
Thermal correction to Gibbs Free Energy 0.235342 Eh
Sum of electronic and zero-point Energies -881.679683 Eh
Sum of electronic and thermal Energies -881.661446 Eh
Sum of electronic and thermal Enthalpies -881.660502 Eh
Sum of electronic and thermal Free Energies -881.728695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3155 1.1210 1.2008 2.8390

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4717 -117.6536 -120.7694 -3.5395 -2.2733 -1.7391

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