GENERAL INFO

Title: 000243625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O4
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: -996.319796561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 2.0492 2.2750 3.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0281 -116.9512 -127.1022 6.8988 1.0958 -5.9192

JOB |

Energies

Energy Value Units
SCF Done: -996.319819043 Eh
Zero-point correction 0.316489 Eh
Thermal correction to Energy 0.336694 Eh
Thermal correction to Enthalpy 0.337639 Eh
Thermal correction to Gibbs Free Energy 0.263414 Eh
Sum of electronic and zero-point Energies -996.003330 Eh
Sum of electronic and thermal Energies -995.983125 Eh
Sum of electronic and thermal Enthalpies -995.982180 Eh
Sum of electronic and thermal Free Energies -996.056405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4054 -2.3657 -1.9027 3.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2018 -121.9290 -124.9424 -5.7898 1.4628 -6.9987

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