GENERAL INFO

Title: 000196964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117277
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: -804.629861331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2260 -6.7647 -0.5250 7.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8503 -121.4364 -104.7023 5.6046 -1.8867 0.1525

JOB |

Energies

Energy Value Units
SCF Done: -804.629864654 Eh
Zero-point correction 0.251862 Eh
Thermal correction to Energy 0.267258 Eh
Thermal correction to Enthalpy 0.268202 Eh
Thermal correction to Gibbs Free Energy 0.209833 Eh
Sum of electronic and zero-point Energies -804.378002 Eh
Sum of electronic and thermal Energies -804.362607 Eh
Sum of electronic and thermal Enthalpies -804.361663 Eh
Sum of electronic and thermal Free Energies -804.420031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3139 -6.7453 -0.3746 7.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7044 -121.4133 -104.7405 7.1258 -1.7865 0.5762

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