GENERAL INFO

Title: 000227375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O
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: -617.464991872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8653 4.0802 0.6998 4.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5653 -97.6751 -88.4469 -6.2899 -4.5512 -2.3473

JOB |

Energies

Energy Value Units
SCF Done: -617.465080523 Eh
Zero-point correction 0.260834 Eh
Thermal correction to Energy 0.274118 Eh
Thermal correction to Enthalpy 0.275062 Eh
Thermal correction to Gibbs Free Energy 0.220104 Eh
Sum of electronic and zero-point Energies -617.204246 Eh
Sum of electronic and thermal Energies -617.190963 Eh
Sum of electronic and thermal Enthalpies -617.190019 Eh
Sum of electronic and thermal Free Energies -617.244977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1001 -4.0260 0.0589 4.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3619 -97.4518 -88.3760 -8.5040 2.4761 0.8270

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