GENERAL INFO

Title: 000272059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O3
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: -802.271103801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4538 -3.1250 1.7713 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2677 -88.6557 -107.5941 8.8204 5.0197 3.9332

JOB |

Energies

Energy Value Units
SCF Done: -802.271069938 Eh
Zero-point correction 0.208163 Eh
Thermal correction to Energy 0.222266 Eh
Thermal correction to Enthalpy 0.223210 Eh
Thermal correction to Gibbs Free Energy 0.165526 Eh
Sum of electronic and zero-point Energies -802.062907 Eh
Sum of electronic and thermal Energies -802.048804 Eh
Sum of electronic and thermal Enthalpies -802.047860 Eh
Sum of electronic and thermal Free Energies -802.105544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5884 -3.0076 -1.7830 4.3502

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5710 -88.2066 -107.6363 -8.6508 4.6084 -4.1463

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