GENERAL INFO

Title: 000112650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -995.147006100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0001 -0.0153 0.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5985 -126.6462 -132.9130 24.1918 0.0568 0.0244

JOB |

Energies

Energy Value Units
SCF Done: -995.146968192 Eh
Zero-point correction 0.291021 Eh
Thermal correction to Energy 0.312292 Eh
Thermal correction to Enthalpy 0.313236 Eh
Thermal correction to Gibbs Free Energy 0.236050 Eh
Sum of electronic and zero-point Energies -994.855947 Eh
Sum of electronic and thermal Energies -994.834677 Eh
Sum of electronic and thermal Enthalpies -994.833732 Eh
Sum of electronic and thermal Free Energies -994.910918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 0.0152 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5741 -124.6740 -132.9124 -25.4280 -0.0013 -0.0104

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