GENERAL INFO

Title: 000062362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -881.897246614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2887 -1.4031 2.0100 3.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6674 -112.2512 -118.5812 -6.1337 1.1213 -2.0080

JOB |

Energies

Energy Value Units
SCF Done: -881.897252237 Eh
Zero-point correction 0.282123 Eh
Thermal correction to Energy 0.301099 Eh
Thermal correction to Enthalpy 0.302043 Eh
Thermal correction to Gibbs Free Energy 0.231550 Eh
Sum of electronic and zero-point Energies -881.615130 Eh
Sum of electronic and thermal Energies -881.596153 Eh
Sum of electronic and thermal Enthalpies -881.595209 Eh
Sum of electronic and thermal Free Energies -881.665702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3152 1.5584 1.8601 3.3539

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9576 -112.2359 -118.9978 -6.1439 -0.5696 1.2053

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