GENERAL INFO

Title: 000013550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -384.576942606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7428 1.6247 0.0042 1.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9644 -51.9164 -49.1506 -4.2345 -0.0127 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -384.576943524 Eh
Zero-point correction 0.148383 Eh
Thermal correction to Energy 0.157934 Eh
Thermal correction to Enthalpy 0.158879 Eh
Thermal correction to Gibbs Free Energy 0.112999 Eh
Sum of electronic and zero-point Energies -384.428560 Eh
Sum of electronic and thermal Energies -384.419009 Eh
Sum of electronic and thermal Enthalpies -384.418065 Eh
Sum of electronic and thermal Free Energies -384.463945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7292 -1.6309 0.0001 1.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0794 -52.0010 -49.1505 4.3272 -0.0019 0.0001

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