GENERAL INFO

Title: 000231111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O5
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: -1072.60409788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7734 0.2104 2.2771 2.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6528 -126.7281 -137.7474 -15.2488 2.6173 5.3307

JOB |

Energies

Energy Value Units
SCF Done: -1072.60394524 Eh
Zero-point correction 0.339859 Eh
Thermal correction to Energy 0.362717 Eh
Thermal correction to Enthalpy 0.363661 Eh
Thermal correction to Gibbs Free Energy 0.285220 Eh
Sum of electronic and zero-point Energies -1072.264087 Eh
Sum of electronic and thermal Energies -1072.241229 Eh
Sum of electronic and thermal Enthalpies -1072.240284 Eh
Sum of electronic and thermal Free Energies -1072.318725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7898 -2.1640 0.6970 2.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3142 -140.4316 -127.4051 -5.8066 -11.5358 -2.3075

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