GENERAL INFO

Title: 000013461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -804.627730174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3123 -1.1456 -2.1260 3.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4433 -99.8843 -108.3695 -1.9096 8.0347 5.0421

JOB |

Energies

Energy Value Units
SCF Done: -804.627712418 Eh
Zero-point correction 0.251445 Eh
Thermal correction to Energy 0.267308 Eh
Thermal correction to Enthalpy 0.268253 Eh
Thermal correction to Gibbs Free Energy 0.204620 Eh
Sum of electronic and zero-point Energies -804.376268 Eh
Sum of electronic and thermal Energies -804.360404 Eh
Sum of electronic and thermal Enthalpies -804.359460 Eh
Sum of electronic and thermal Free Energies -804.423092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0093 -2.5232 0.8819 3.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0533 -99.0966 -109.4475 -2.6070 7.0679 3.7879

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