GENERAL INFO

Title: 000297375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187144
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: -690.486031358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1242 4.3707 -0.8237 5.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1619 -76.1144 -88.7535 -6.9051 2.7304 0.7501

JOB |

Energies

Energy Value Units
SCF Done: -690.486035154 Eh
Zero-point correction 0.231938 Eh
Thermal correction to Energy 0.247059 Eh
Thermal correction to Enthalpy 0.248003 Eh
Thermal correction to Gibbs Free Energy 0.190485 Eh
Sum of electronic and zero-point Energies -690.254097 Eh
Sum of electronic and thermal Energies -690.238976 Eh
Sum of electronic and thermal Enthalpies -690.238032 Eh
Sum of electronic and thermal Free Energies -690.295550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1693 -4.3403 0.8122 5.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5573 -76.0443 -88.7474 6.8207 -2.7224 0.7276

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