GENERAL INFO

Title: 000274198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O5
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: -915.688549833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2133 -4.7563 -2.7479 5.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1603 -127.1172 -110.4081 0.5945 2.5414 -9.3759

JOB |

Energies

Energy Value Units
SCF Done: -915.688519946 Eh
Zero-point correction 0.231027 Eh
Thermal correction to Energy 0.247821 Eh
Thermal correction to Enthalpy 0.248765 Eh
Thermal correction to Gibbs Free Energy 0.184949 Eh
Sum of electronic and zero-point Energies -915.457492 Eh
Sum of electronic and thermal Energies -915.440699 Eh
Sum of electronic and thermal Enthalpies -915.439755 Eh
Sum of electronic and thermal Free Energies -915.503571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6160 -5.2914 0.4812 5.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4494 -130.2082 -106.1441 -8.1096 -1.6967 -2.2142

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