GENERAL INFO

Title: 000124262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -958.007914506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0498 -3.4247 -1.9525 4.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2290 -114.6974 -135.9180 7.7453 1.5824 -8.9843

JOB |

Energies

Energy Value Units
SCF Done: -958.007918008 Eh
Zero-point correction 0.297761 Eh
Thermal correction to Energy 0.315981 Eh
Thermal correction to Enthalpy 0.316926 Eh
Thermal correction to Gibbs Free Energy 0.251792 Eh
Sum of electronic and zero-point Energies -957.710158 Eh
Sum of electronic and thermal Energies -957.691937 Eh
Sum of electronic and thermal Enthalpies -957.690992 Eh
Sum of electronic and thermal Free Energies -957.756126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1005 3.4054 1.9581 4.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1560 -114.6763 -135.9104 -7.4857 -1.6557 -8.8384

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