GENERAL INFO

Title: 000297368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187150
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: -766.546160046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8233 -3.1618 -1.1504 3.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4977 -90.3745 -97.3098 1.2279 -6.4603 7.1233

JOB |

Energies

Energy Value Units
SCF Done: -766.546146185 Eh
Zero-point correction 0.244755 Eh
Thermal correction to Energy 0.260380 Eh
Thermal correction to Enthalpy 0.261324 Eh
Thermal correction to Gibbs Free Energy 0.200064 Eh
Sum of electronic and zero-point Energies -766.301391 Eh
Sum of electronic and thermal Energies -766.285767 Eh
Sum of electronic and thermal Enthalpies -766.284822 Eh
Sum of electronic and thermal Free Energies -766.346082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9057 3.2622 0.7325 3.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6189 -86.0664 -102.0199 -3.7821 6.0525 0.4233

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