GENERAL INFO

Title: 000018310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 O 1
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: -804.244678911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.1792 -0.0001 4.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8803 -112.9420 -120.1870 0.0004 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -804.244678910 Eh
Zero-point correction 0.226552 Eh
Thermal correction to Energy 0.239299 Eh
Thermal correction to Enthalpy 0.240243 Eh
Thermal correction to Gibbs Free Energy 0.187913 Eh
Sum of electronic and zero-point Energies -804.018127 Eh
Sum of electronic and thermal Energies -804.005380 Eh
Sum of electronic and thermal Enthalpies -804.004435 Eh
Sum of electronic and thermal Free Energies -804.056766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.1792 -0.0001 4.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8802 -112.7848 -120.1870 0.0000 0.0001 -0.0003

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