GENERAL INFO

Title: 000221015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O3
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: -766.572670773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9223 0.7631 -0.3694 1.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3960 -83.7143 -104.2368 6.4977 0.7620 6.7532

JOB |

Energies

Energy Value Units
SCF Done: -766.572754476 Eh
Zero-point correction 0.244705 Eh
Thermal correction to Energy 0.260588 Eh
Thermal correction to Enthalpy 0.261532 Eh
Thermal correction to Gibbs Free Energy 0.200991 Eh
Sum of electronic and zero-point Energies -766.328050 Eh
Sum of electronic and thermal Energies -766.312167 Eh
Sum of electronic and thermal Enthalpies -766.311223 Eh
Sum of electronic and thermal Free Energies -766.371763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8098 -0.7399 0.6059 1.2532

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1261 -82.8301 -105.8124 -6.3623 -1.8782 2.5441

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