GENERAL INFO

Title: 000097270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -839.376650384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2987 0.0000 0.0007 4.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6417 -87.5940 -110.8217 -0.0011 0.0006 -0.3472

JOB |

Energies

Energy Value Units
SCF Done: -839.376655432 Eh
Zero-point correction 0.206144 Eh
Thermal correction to Energy 0.220638 Eh
Thermal correction to Enthalpy 0.221582 Eh
Thermal correction to Gibbs Free Energy 0.164213 Eh
Sum of electronic and zero-point Energies -839.170511 Eh
Sum of electronic and thermal Energies -839.156017 Eh
Sum of electronic and thermal Enthalpies -839.155073 Eh
Sum of electronic and thermal Free Energies -839.212442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2984 0.0001 -0.0004 4.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0046 -87.8777 -110.5380 0.0005 -0.0016 -2.5742

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