GENERAL INFO

Title: 000230786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.503157669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0310 0.4496 2.7053 2.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7426 -83.9928 -96.4271 -8.9348 9.2575 2.6131

JOB |

Energies

Energy Value Units
SCF Done: -728.503175283 Eh
Zero-point correction 0.240189 Eh
Thermal correction to Energy 0.254909 Eh
Thermal correction to Enthalpy 0.255854 Eh
Thermal correction to Gibbs Free Energy 0.198880 Eh
Sum of electronic and zero-point Energies -728.262986 Eh
Sum of electronic and thermal Energies -728.248266 Eh
Sum of electronic and thermal Enthalpies -728.247322 Eh
Sum of electronic and thermal Free Energies -728.304295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0588 -0.3170 2.7235 2.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7829 -84.4693 -96.0624 -9.3954 -8.6055 -2.8158

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