GENERAL INFO

Title: 000277915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O2
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: -653.388017695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4357 1.2925 -0.1956 3.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0553 -84.2991 -91.1017 9.3472 -1.5086 -0.3583

JOB |

Energies

Energy Value Units
SCF Done: -653.388013193 Eh
Zero-point correction 0.237069 Eh
Thermal correction to Energy 0.250232 Eh
Thermal correction to Enthalpy 0.251176 Eh
Thermal correction to Gibbs Free Energy 0.196575 Eh
Sum of electronic and zero-point Energies -653.150944 Eh
Sum of electronic and thermal Energies -653.137781 Eh
Sum of electronic and thermal Enthalpies -653.136837 Eh
Sum of electronic and thermal Free Energies -653.191438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4270 -1.3091 -0.2331 3.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2517 -84.4896 -91.1090 9.4796 1.6318 0.3872

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