GENERAL INFO

Title: 000278273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10O4
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: -915.461114578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1717 2.7167 0.0384 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2373 -106.5283 -117.8718 7.8563 1.1163 0.4247

JOB |

Energies

Energy Value Units
SCF Done: -915.461017603 Eh
Zero-point correction 0.218783 Eh
Thermal correction to Energy 0.233129 Eh
Thermal correction to Enthalpy 0.234073 Eh
Thermal correction to Gibbs Free Energy 0.176969 Eh
Sum of electronic and zero-point Energies -915.242234 Eh
Sum of electronic and thermal Energies -915.227889 Eh
Sum of electronic and thermal Enthalpies -915.226945 Eh
Sum of electronic and thermal Free Energies -915.284048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9285 2.5591 0.0043 2.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2747 -110.1526 -117.9233 1.2159 0.0274 0.0162

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