GENERAL INFO

Title: 000070043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -691.402680030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3455 0.6265 2.6870 3.0696

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3606 -100.2342 -85.3626 -3.3367 -5.8907 -2.2887

JOB |

Energies

Energy Value Units
SCF Done: -691.402640776 Eh
Zero-point correction 0.240766 Eh
Thermal correction to Energy 0.253566 Eh
Thermal correction to Enthalpy 0.254510 Eh
Thermal correction to Gibbs Free Energy 0.200522 Eh
Sum of electronic and zero-point Energies -691.161875 Eh
Sum of electronic and thermal Energies -691.149075 Eh
Sum of electronic and thermal Enthalpies -691.148131 Eh
Sum of electronic and thermal Free Energies -691.202118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2945 2.6561 0.8323 3.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9076 -84.7707 -100.5541 5.6775 3.5182 -1.0351

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