GENERAL INFO

Title: 000152333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -766.562559991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0900 -0.8266 -1.9205 2.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7428 -92.0090 -90.8669 2.8777 1.3035 0.3932

JOB |

Energies

Energy Value Units
SCF Done: -766.562587937 Eh
Zero-point correction 0.244128 Eh
Thermal correction to Energy 0.260016 Eh
Thermal correction to Enthalpy 0.260960 Eh
Thermal correction to Gibbs Free Energy 0.199007 Eh
Sum of electronic and zero-point Energies -766.318460 Eh
Sum of electronic and thermal Energies -766.302572 Eh
Sum of electronic and thermal Enthalpies -766.301628 Eh
Sum of electronic and thermal Free Energies -766.363581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9955 1.5913 1.4912 2.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3280 -91.2234 -91.1066 -0.0160 3.2069 0.3682

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