GENERAL INFO

Title: 000150028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100216
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: -882.916300002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3618 -3.0114 -0.8919 3.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1297 -111.6037 -127.1179 20.4777 2.0145 3.4610

JOB |

Energies

Energy Value Units
SCF Done: -882.916317224 Eh
Zero-point correction 0.294169 Eh
Thermal correction to Energy 0.311394 Eh
Thermal correction to Enthalpy 0.312338 Eh
Thermal correction to Gibbs Free Energy 0.248876 Eh
Sum of electronic and zero-point Energies -882.622148 Eh
Sum of electronic and thermal Energies -882.604923 Eh
Sum of electronic and thermal Enthalpies -882.603979 Eh
Sum of electronic and thermal Free Energies -882.667441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2207 -3.0829 -1.0019 3.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8305 -113.4893 -126.9757 20.1755 2.3606 3.4959

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