GENERAL INFO

Title: 000126648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -955.855999883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8430 -1.4157 -4.0417 6.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3211 -103.1622 -129.9911 6.3605 13.3034 4.7390

JOB |

Energies

Energy Value Units
SCF Done: -955.855961873 Eh
Zero-point correction 0.266257 Eh
Thermal correction to Energy 0.284536 Eh
Thermal correction to Enthalpy 0.285480 Eh
Thermal correction to Gibbs Free Energy 0.219141 Eh
Sum of electronic and zero-point Energies -955.589705 Eh
Sum of electronic and thermal Energies -955.571426 Eh
Sum of electronic and thermal Enthalpies -955.570481 Eh
Sum of electronic and thermal Free Energies -955.636821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7470 3.3709 -2.8104 6.4650

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9653 -105.4616 -126.9608 11.3992 -7.3123 9.2985

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