GENERAL INFO

Title: 000073060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 5
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: -957.194673990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2093 -0.3070 1.7138 3.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1027 -126.9559 -117.8451 3.3177 -6.1466 4.6734

JOB |

Energies

Energy Value Units
SCF Done: -957.194697070 Eh
Zero-point correction 0.302908 Eh
Thermal correction to Energy 0.320735 Eh
Thermal correction to Enthalpy 0.321680 Eh
Thermal correction to Gibbs Free Energy 0.258665 Eh
Sum of electronic and zero-point Energies -956.891789 Eh
Sum of electronic and thermal Energies -956.873962 Eh
Sum of electronic and thermal Enthalpies -956.873018 Eh
Sum of electronic and thermal Free Energies -956.936032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3277 -0.0050 1.5061 3.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2447 -124.5659 -121.2789 1.5099 6.4221 -6.2003

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