GENERAL INFO

Title: 000182253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -803.463438017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9158 4.1151 -1.2781 5.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6253 -103.4269 -105.4698 1.9356 0.2717 0.0892

JOB |

Energies

Energy Value Units
SCF Done: -803.463481576 Eh
Zero-point correction 0.228136 Eh
Thermal correction to Energy 0.243101 Eh
Thermal correction to Enthalpy 0.244045 Eh
Thermal correction to Gibbs Free Energy 0.184595 Eh
Sum of electronic and zero-point Energies -803.235346 Eh
Sum of electronic and thermal Energies -803.220380 Eh
Sum of electronic and thermal Enthalpies -803.219436 Eh
Sum of electronic and thermal Free Energies -803.278886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8101 -4.3636 -0.3695 5.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5655 -104.3876 -104.8822 -1.2172 -2.1730 0.5276

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