GENERAL INFO

Title: 000155381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 O 7
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: -1259.77660223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6593 3.2284 -1.2285 3.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9901 -153.1677 -146.1962 1.3439 2.0214 -4.9482

JOB |

Energies

Energy Value Units
SCF Done: -1259.77657549 Eh
Zero-point correction 0.330882 Eh
Thermal correction to Energy 0.356962 Eh
Thermal correction to Enthalpy 0.357906 Eh
Thermal correction to Gibbs Free Energy 0.274580 Eh
Sum of electronic and zero-point Energies -1259.445694 Eh
Sum of electronic and thermal Energies -1259.419614 Eh
Sum of electronic and thermal Enthalpies -1259.418670 Eh
Sum of electronic and thermal Free Energies -1259.501996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6329 3.2764 -1.1336 3.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2265 -153.0344 -146.5451 1.8968 3.0010 -4.5397

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