GENERAL INFO

Title: 000186580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 2
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: -882.934219660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3811 -2.7289 -0.7902 3.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5056 -116.2861 -127.6592 7.8084 4.7394 2.4721

JOB |

Energies

Energy Value Units
SCF Done: -882.934201189 Eh
Zero-point correction 0.294930 Eh
Thermal correction to Energy 0.311719 Eh
Thermal correction to Enthalpy 0.312663 Eh
Thermal correction to Gibbs Free Energy 0.251409 Eh
Sum of electronic and zero-point Energies -882.639271 Eh
Sum of electronic and thermal Energies -882.622482 Eh
Sum of electronic and thermal Enthalpies -882.621538 Eh
Sum of electronic and thermal Free Energies -882.682792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5441 2.6185 0.6445 3.7074

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2248 -114.8031 -127.6702 -7.6543 -4.3101 2.5152

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