GENERAL INFO

Title: 000070834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 3
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: -730.924656431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0929 -2.1992 -0.3421 4.6589

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0224 -93.6607 -97.7270 -7.7456 -1.5169 1.1713

JOB |

Energies

Energy Value Units
SCF Done: -730.924620753 Eh
Zero-point correction 0.283340 Eh
Thermal correction to Energy 0.300403 Eh
Thermal correction to Enthalpy 0.301347 Eh
Thermal correction to Gibbs Free Energy 0.236047 Eh
Sum of electronic and zero-point Energies -730.641281 Eh
Sum of electronic and thermal Energies -730.624218 Eh
Sum of electronic and thermal Enthalpies -730.623273 Eh
Sum of electronic and thermal Free Energies -730.688573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0898 -2.2321 0.0102 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5469 -93.5357 -98.0246 8.4694 -0.0426 -0.0436

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