GENERAL INFO

Title: 000088631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.287842194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6391 1.3068 -0.4712 2.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3433 -75.4914 -80.3945 -8.3264 -1.4820 1.1920

JOB |

Energies

Energy Value Units
SCF Done: -577.287849858 Eh
Zero-point correction 0.223707 Eh
Thermal correction to Energy 0.236852 Eh
Thermal correction to Enthalpy 0.237796 Eh
Thermal correction to Gibbs Free Energy 0.182485 Eh
Sum of electronic and zero-point Energies -577.064142 Eh
Sum of electronic and thermal Energies -577.050998 Eh
Sum of electronic and thermal Enthalpies -577.050054 Eh
Sum of electronic and thermal Free Energies -577.105365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6289 -1.3397 -0.4337 2.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8990 -75.7427 -80.2860 -8.5000 1.7802 -1.2900

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