GENERAL INFO

Title: 000190008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 O 3
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: -802.231364932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4628 -2.0546 -0.0086 4.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6395 -102.1671 -106.0514 -14.9545 -0.0078 0.0109

JOB |

Energies

Energy Value Units
SCF Done: -802.231341614 Eh
Zero-point correction 0.207033 Eh
Thermal correction to Energy 0.221286 Eh
Thermal correction to Enthalpy 0.222230 Eh
Thermal correction to Gibbs Free Energy 0.165793 Eh
Sum of electronic and zero-point Energies -802.024309 Eh
Sum of electronic and thermal Energies -802.010056 Eh
Sum of electronic and thermal Enthalpies -802.009111 Eh
Sum of electronic and thermal Free Energies -802.065548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4183 2.1483 0.0086 4.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2257 -101.4844 -106.0509 15.1264 0.0132 0.0143

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