GENERAL INFO

Title: 000231451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O7
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: -1259.72755281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7747 4.3648 1.6513 4.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6267 -137.8282 -149.8122 -4.2813 -3.6187 2.4228

JOB |

Energies

Energy Value Units
SCF Done: -1259.72750510 Eh
Zero-point correction 0.330899 Eh
Thermal correction to Energy 0.355642 Eh
Thermal correction to Enthalpy 0.356587 Eh
Thermal correction to Gibbs Free Energy 0.274500 Eh
Sum of electronic and zero-point Energies -1259.396606 Eh
Sum of electronic and thermal Energies -1259.371863 Eh
Sum of electronic and thermal Enthalpies -1259.370919 Eh
Sum of electronic and thermal Free Energies -1259.453005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4027 -4.7024 0.3154 4.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1036 -136.8162 -149.5839 -6.2503 4.6499 0.3415

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