GENERAL INFO

Title: 000285100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178310
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: -996.361864720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0197 -1.4747 1.4421 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4146 -102.5765 -127.4951 4.1916 1.0296 -0.5333

JOB |

Energies

Energy Value Units
SCF Done: -996.361822779 Eh
Zero-point correction 0.317204 Eh
Thermal correction to Energy 0.337566 Eh
Thermal correction to Enthalpy 0.338510 Eh
Thermal correction to Gibbs Free Energy 0.264893 Eh
Sum of electronic and zero-point Energies -996.044618 Eh
Sum of electronic and thermal Energies -996.024257 Eh
Sum of electronic and thermal Enthalpies -996.023312 Eh
Sum of electronic and thermal Free Energies -996.096930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6572 1.6858 1.4203 2.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2403 -127.6745 -127.5797 13.9560 -0.6365 0.5595

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