GENERAL INFO

Title: 000264271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.231271283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2628 0.2524 -0.0112 1.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2720 -89.6510 -77.2312 12.0505 1.9238 0.4609

JOB |

Energies

Energy Value Units
SCF Done: -577.231312363 Eh
Zero-point correction 0.221241 Eh
Thermal correction to Energy 0.234814 Eh
Thermal correction to Enthalpy 0.235758 Eh
Thermal correction to Gibbs Free Energy 0.180575 Eh
Sum of electronic and zero-point Energies -577.010071 Eh
Sum of electronic and thermal Energies -576.996498 Eh
Sum of electronic and thermal Enthalpies -576.995554 Eh
Sum of electronic and thermal Free Energies -577.050737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2636 0.2355 0.0824 1.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7313 -88.4204 -78.3728 -12.1641 -1.3876 -3.6354

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