GENERAL INFO

Title: 000220290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O
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: -578.227983543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0618 -2.8623 -0.0925 4.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6160 -80.2530 -86.2314 11.0085 0.6143 0.9718

JOB |

Energies

Energy Value Units
SCF Done: -578.228017232 Eh
Zero-point correction 0.230629 Eh
Thermal correction to Energy 0.243455 Eh
Thermal correction to Enthalpy 0.244399 Eh
Thermal correction to Gibbs Free Energy 0.190860 Eh
Sum of electronic and zero-point Energies -577.997388 Eh
Sum of electronic and thermal Energies -577.984562 Eh
Sum of electronic and thermal Enthalpies -577.983618 Eh
Sum of electronic and thermal Free Energies -578.037157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0126 -2.9325 -0.0008 4.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1969 -80.7447 -86.3300 -10.8886 0.0136 -0.0008

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