GENERAL INFO

Title: 000050351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -997.275863658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3330 -1.9763 -0.3356 3.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5762 -130.1197 -137.7214 -1.0780 5.0007 -5.2913

JOB |

Energies

Energy Value Units
SCF Done: -997.275857857 Eh
Zero-point correction 0.325674 Eh
Thermal correction to Energy 0.345521 Eh
Thermal correction to Enthalpy 0.346465 Eh
Thermal correction to Gibbs Free Energy 0.278462 Eh
Sum of electronic and zero-point Energies -996.950184 Eh
Sum of electronic and thermal Energies -996.930337 Eh
Sum of electronic and thermal Enthalpies -996.929393 Eh
Sum of electronic and thermal Free Energies -996.997396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3624 1.9489 -0.2856 3.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1721 -130.2316 -137.4675 -0.8978 -4.9402 5.5508

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