GENERAL INFO

Title: 000080178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -996.089044775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1289 2.1278 2.3471 5.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1624 -129.1020 -130.0512 -7.4403 -11.4379 -1.6028

JOB |

Energies

Energy Value Units
SCF Done: -996.089028367 Eh
Zero-point correction 0.301791 Eh
Thermal correction to Energy 0.321446 Eh
Thermal correction to Enthalpy 0.322391 Eh
Thermal correction to Gibbs Free Energy 0.249758 Eh
Sum of electronic and zero-point Energies -995.787237 Eh
Sum of electronic and thermal Energies -995.767582 Eh
Sum of electronic and thermal Enthalpies -995.766638 Eh
Sum of electronic and thermal Free Energies -995.839271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0875 -3.2190 -0.0994 5.2038

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0026 -131.5845 -127.9090 -13.3712 1.5934 -0.1874

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