GENERAL INFO

Title: 1a_MD_Initialization
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478877
Program: Gaussian 16 ES64L-G16RevC.01
Author: Hölter, Niklas
Formula: C13H14O2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -654.131256754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0671 -0.7322 1.6922 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9183 -83.2090 -92.3996 2.6177 -1.1508 2.4241

JOB |

Energies

Energy Value Units
SCF Done: -654.131256754 Eh
Zero-point correction 0.240285 Eh
Thermal correction to Energy 0.254564 Eh
Thermal correction to Enthalpy 0.255508 Eh
Thermal correction to Gibbs Free Energy 0.196934 Eh
Sum of electronic and zero-point Energies -653.890971 Eh
Sum of electronic and thermal Energies -653.876693 Eh
Sum of electronic and thermal Enthalpies -653.875748 Eh
Sum of electronic and thermal Free Energies -653.934323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0671 -0.7322 1.6922 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9183 -83.2090 -92.3996 2.6177 -1.1508 2.4241

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