GENERAL INFO

Title: 000045458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3
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: -690.344254674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6622 0.2685 0.2152 1.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2581 -84.6935 -85.2025 11.3427 0.2624 1.9712

JOB |

Energies

Energy Value Units
SCF Done: -690.344243823 Eh
Zero-point correction 0.232195 Eh
Thermal correction to Energy 0.246649 Eh
Thermal correction to Enthalpy 0.247594 Eh
Thermal correction to Gibbs Free Energy 0.187959 Eh
Sum of electronic and zero-point Energies -690.112049 Eh
Sum of electronic and thermal Energies -690.097594 Eh
Sum of electronic and thermal Enthalpies -690.096650 Eh
Sum of electronic and thermal Free Energies -690.156285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6630 0.3176 -0.1159 1.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3863 -83.6607 -86.1711 -11.0237 -2.7099 -1.4015

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