GENERAL INFO

Title: 000007563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -577.030962726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5208 -1.2457 0.6676 1.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6822 -78.5821 -76.1034 -2.6523 3.5993 -2.6210

JOB |

Energies

Energy Value Units
SCF Done: -577.030919894 Eh
Zero-point correction 0.209557 Eh
Thermal correction to Energy 0.221316 Eh
Thermal correction to Enthalpy 0.222260 Eh
Thermal correction to Gibbs Free Energy 0.169627 Eh
Sum of electronic and zero-point Energies -576.821362 Eh
Sum of electronic and thermal Energies -576.809604 Eh
Sum of electronic and thermal Enthalpies -576.808659 Eh
Sum of electronic and thermal Free Energies -576.861293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6476 -0.8048 -1.0963 1.5063

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1064 -75.4109 -78.7820 -3.4870 -1.6957 2.6600

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