GENERAL INFO

Title: 000298729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O3
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: -804.628374408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2935 0.0384 0.2400 0.3811

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1363 -96.3362 -105.9143 -8.6292 2.9295 -0.4110

JOB |

Energies

Energy Value Units
SCF Done: -804.628374553 Eh
Zero-point correction 0.251413 Eh
Thermal correction to Energy 0.267320 Eh
Thermal correction to Enthalpy 0.268264 Eh
Thermal correction to Gibbs Free Energy 0.203248 Eh
Sum of electronic and zero-point Energies -804.376962 Eh
Sum of electronic and thermal Energies -804.361055 Eh
Sum of electronic and thermal Enthalpies -804.360111 Eh
Sum of electronic and thermal Free Energies -804.425127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2833 -0.0296 -0.2529 0.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5028 -96.7545 -106.1296 8.4438 -2.1077 0.0774

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