GENERAL INFO

Title: 000264264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O4
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: -997.520709857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9661 -1.4608 0.5777 1.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8433 -120.9340 -128.3368 -3.5334 5.3119 0.3854

JOB |

Energies

Energy Value Units
SCF Done: -997.520668463 Eh
Zero-point correction 0.339859 Eh
Thermal correction to Energy 0.360622 Eh
Thermal correction to Enthalpy 0.361566 Eh
Thermal correction to Gibbs Free Energy 0.285192 Eh
Sum of electronic and zero-point Energies -997.180809 Eh
Sum of electronic and thermal Energies -997.160047 Eh
Sum of electronic and thermal Enthalpies -997.159103 Eh
Sum of electronic and thermal Free Energies -997.235476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9499 -1.5653 0.2212 1.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9165 -121.8157 -127.7570 -4.6051 4.3288 2.0815

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