GENERAL INFO

Title: 000291006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16O4
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: -995.129775214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0215 0.0022 -0.1314 0.1332

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5817 -113.8282 -141.4565 0.0019 1.2686 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -995.129778260 Eh
Zero-point correction 0.289690 Eh
Thermal correction to Energy 0.308643 Eh
Thermal correction to Enthalpy 0.309587 Eh
Thermal correction to Gibbs Free Energy 0.236986 Eh
Sum of electronic and zero-point Energies -994.840088 Eh
Sum of electronic and thermal Energies -994.821135 Eh
Sum of electronic and thermal Enthalpies -994.820191 Eh
Sum of electronic and thermal Free Energies -994.892793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0197 0.0021 0.1317 0.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6253 -113.8280 -141.4083 -0.0031 2.1563 0.0066

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