GENERAL INFO

Title: 000003885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -804.638204246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1742 -6.5210 0.0204 7.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0330 -119.2223 -104.5958 12.3014 -0.9431 0.9258

JOB |

Energies

Energy Value Units
SCF Done: -804.638249963 Eh
Zero-point correction 0.251824 Eh
Thermal correction to Energy 0.267216 Eh
Thermal correction to Enthalpy 0.268160 Eh
Thermal correction to Gibbs Free Energy 0.209744 Eh
Sum of electronic and zero-point Energies -804.386426 Eh
Sum of electronic and thermal Energies -804.371034 Eh
Sum of electronic and thermal Enthalpies -804.370090 Eh
Sum of electronic and thermal Free Energies -804.428506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3917 -6.3765 0.0204 7.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1940 -118.4705 -104.5882 -14.3103 -0.6685 -0.7272

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