GENERAL INFO

Title: 000044835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 1
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: -693.548897204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0083 0.3071 0.3550 2.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1673 -89.4520 -100.2577 -6.7806 -1.3981 1.2056

JOB |

Energies

Energy Value Units
SCF Done: -693.548901030 Eh
Zero-point correction 0.271097 Eh
Thermal correction to Energy 0.285936 Eh
Thermal correction to Enthalpy 0.286880 Eh
Thermal correction to Gibbs Free Energy 0.226936 Eh
Sum of electronic and zero-point Energies -693.277804 Eh
Sum of electronic and thermal Energies -693.262965 Eh
Sum of electronic and thermal Enthalpies -693.262021 Eh
Sum of electronic and thermal Free Energies -693.321965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0148 0.3184 0.3042 2.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1087 -89.4298 -100.2750 -6.5137 -1.6423 1.3291

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