GENERAL INFO

Title: 000148351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -841.486897819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7810 3.8364 -0.6685 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4625 -96.9845 -114.6144 -3.6585 -1.3821 -1.3997

JOB |

Energies

Energy Value Units
SCF Done: -841.486915460 Eh
Zero-point correction 0.235629 Eh
Thermal correction to Energy 0.250821 Eh
Thermal correction to Enthalpy 0.251765 Eh
Thermal correction to Gibbs Free Energy 0.194078 Eh
Sum of electronic and zero-point Energies -841.251287 Eh
Sum of electronic and thermal Energies -841.236094 Eh
Sum of electronic and thermal Enthalpies -841.235150 Eh
Sum of electronic and thermal Free Energies -841.292838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9132 3.7919 -0.5472 4.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4182 -96.1972 -114.6768 -2.6836 -1.5797 -0.8919

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