GENERAL INFO

Title: 000095614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -618.668278208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7588 0.9557 1.2579 5.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1491 -90.3348 -86.9102 -6.2184 -7.2847 5.3323

JOB |

Energies

Energy Value Units
SCF Done: -618.668269351 Eh
Zero-point correction 0.278895 Eh
Thermal correction to Energy 0.294966 Eh
Thermal correction to Enthalpy 0.295910 Eh
Thermal correction to Gibbs Free Energy 0.234203 Eh
Sum of electronic and zero-point Energies -618.389374 Eh
Sum of electronic and thermal Energies -618.373303 Eh
Sum of electronic and thermal Enthalpies -618.372359 Eh
Sum of electronic and thermal Free Energies -618.434066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7951 -1.4591 -0.1275 5.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8503 -82.4950 -94.2206 -8.8125 -0.6482 -0.9231

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