GENERAL INFO

Title: 000230852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.412991038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4858 1.1738 -0.7117 1.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2151 -87.3645 -88.7917 -11.4758 3.8280 0.3842

JOB |

Energies

Energy Value Units
SCF Done: -690.412963606 Eh
Zero-point correction 0.233548 Eh
Thermal correction to Energy 0.247712 Eh
Thermal correction to Enthalpy 0.248657 Eh
Thermal correction to Gibbs Free Energy 0.191405 Eh
Sum of electronic and zero-point Energies -690.179416 Eh
Sum of electronic and thermal Energies -690.165251 Eh
Sum of electronic and thermal Enthalpies -690.164307 Eh
Sum of electronic and thermal Free Energies -690.221559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4693 1.0450 0.8992 1.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7656 -87.6674 -88.9324 10.6233 5.6397 -0.2492

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