GENERAL INFO

Title: 000062332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44404
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: -804.631467155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9828 -2.3174 -0.7471 2.6257

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7873 -100.2968 -107.1092 9.8859 4.6887 -2.7793

JOB |

Energies

Energy Value Units
SCF Done: -804.631461244 Eh
Zero-point correction 0.251001 Eh
Thermal correction to Energy 0.267037 Eh
Thermal correction to Enthalpy 0.267981 Eh
Thermal correction to Gibbs Free Energy 0.204098 Eh
Sum of electronic and zero-point Energies -804.380460 Eh
Sum of electronic and thermal Energies -804.364425 Eh
Sum of electronic and thermal Enthalpies -804.363480 Eh
Sum of electronic and thermal Free Energies -804.427363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9582 2.3170 0.7798 2.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0465 -99.6793 -107.2902 -10.0250 -4.6794 -2.6675

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