GENERAL INFO

Title: 000151372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94421
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: -996.105761105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0034 2.8648 1.2789 4.3431

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0978 -121.3249 -138.4713 -3.5004 -4.5316 2.8017

JOB |

Energies

Energy Value Units
SCF Done: -996.105729490 Eh
Zero-point correction 0.304600 Eh
Thermal correction to Energy 0.323464 Eh
Thermal correction to Enthalpy 0.324408 Eh
Thermal correction to Gibbs Free Energy 0.258459 Eh
Sum of electronic and zero-point Energies -995.801130 Eh
Sum of electronic and thermal Energies -995.782265 Eh
Sum of electronic and thermal Enthalpies -995.781321 Eh
Sum of electronic and thermal Free Energies -995.847271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1169 2.7407 -1.2792 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5125 -121.2687 -138.2405 3.9048 -4.7953 -3.2505

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