GENERAL INFO

Title: 000221115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O4
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: -877.421974534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4386 -1.8743 0.0021 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4507 -100.8872 -114.2497 -8.1071 0.0219 -0.0798

JOB |

Energies

Energy Value Units
SCF Done: -877.421981509 Eh
Zero-point correction 0.211341 Eh
Thermal correction to Energy 0.226821 Eh
Thermal correction to Enthalpy 0.227765 Eh
Thermal correction to Gibbs Free Energy 0.168815 Eh
Sum of electronic and zero-point Energies -877.210641 Eh
Sum of electronic and thermal Energies -877.195160 Eh
Sum of electronic and thermal Enthalpies -877.194216 Eh
Sum of electronic and thermal Free Energies -877.253167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4231 1.8778 -0.0002 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6453 -100.7500 -114.2502 8.0076 -0.0002 0.0031

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