GENERAL INFO

Title: 000155148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -994.125269955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6199 -4.5257 2.1560 6.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6733 -115.8068 -120.8477 -12.6774 2.8103 -1.7691

JOB |

Energies

Energy Value Units
SCF Done: -994.125215783 Eh
Zero-point correction 0.283933 Eh
Thermal correction to Energy 0.304301 Eh
Thermal correction to Enthalpy 0.305245 Eh
Thermal correction to Gibbs Free Energy 0.235271 Eh
Sum of electronic and zero-point Energies -993.841282 Eh
Sum of electronic and thermal Energies -993.820915 Eh
Sum of electronic and thermal Enthalpies -993.819970 Eh
Sum of electronic and thermal Free Energies -993.889944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8043 4.2787 -2.2556 6.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1481 -114.8060 -121.0900 12.7516 -4.1458 -1.9116

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