GENERAL INFO

Title: 000047421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -918.758213694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0036 -2.1356 -4.1530 4.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4478 -114.8453 -128.0534 7.4700 15.7705 -9.4456

JOB |

Energies

Energy Value Units
SCF Done: -918.758210752 Eh
Zero-point correction 0.270681 Eh
Thermal correction to Energy 0.286723 Eh
Thermal correction to Enthalpy 0.287667 Eh
Thermal correction to Gibbs Free Energy 0.227608 Eh
Sum of electronic and zero-point Energies -918.487530 Eh
Sum of electronic and thermal Energies -918.471488 Eh
Sum of electronic and thermal Enthalpies -918.470544 Eh
Sum of electronic and thermal Free Energies -918.530603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9586 2.0447 -4.2088 4.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1219 -114.3809 -127.8718 6.8666 -15.6391 8.9559

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