GENERAL INFO

Title: 000080301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -541.369342291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9002 2.0421 1.4534 3.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1580 -81.6671 -77.8002 0.9717 2.2958 2.3209

JOB |

Energies

Energy Value Units
SCF Done: -541.369319171 Eh
Zero-point correction 0.246537 Eh
Thermal correction to Energy 0.259989 Eh
Thermal correction to Enthalpy 0.260933 Eh
Thermal correction to Gibbs Free Energy 0.204808 Eh
Sum of electronic and zero-point Energies -541.122782 Eh
Sum of electronic and thermal Energies -541.109330 Eh
Sum of electronic and thermal Enthalpies -541.108386 Eh
Sum of electronic and thermal Free Energies -541.164511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7926 2.5800 -0.1538 3.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6373 -78.8877 -80.5257 -1.0346 2.0011 -3.0902

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