GENERAL INFO

Title: 000078192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53337
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: -804.626300544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9202 -1.1572 1.7189 2.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2618 -103.1384 -99.5944 -0.2298 7.7504 6.4864

JOB |

Energies

Energy Value Units
SCF Done: -804.626301148 Eh
Zero-point correction 0.251434 Eh
Thermal correction to Energy 0.267210 Eh
Thermal correction to Enthalpy 0.268154 Eh
Thermal correction to Gibbs Free Energy 0.206522 Eh
Sum of electronic and zero-point Energies -804.374867 Eh
Sum of electronic and thermal Energies -804.359091 Eh
Sum of electronic and thermal Enthalpies -804.358147 Eh
Sum of electronic and thermal Free Energies -804.419779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7184 -1.2869 1.8364 2.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9960 -104.4650 -100.3875 -0.5981 7.8288 5.3349

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