GENERAL INFO

Title: sm0-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C7H8NO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -401.063889015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8965 5.1443 1.9977 5.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0494 -13.0657 -34.1644 3.9025 2.0546 11.5373

JOB |

Energies

Energy Value Units
SCF Done: -401.063889015 Eh
Zero-point correction 0.139220 Eh
Thermal correction to Energy 0.147441 Eh
Thermal correction to Enthalpy 0.148386 Eh
Thermal correction to Gibbs Free Energy 0.105667 Eh
Sum of electronic and zero-point Energies -400.924669 Eh
Sum of electronic and thermal Energies -400.916448 Eh
Sum of electronic and thermal Enthalpies -400.915503 Eh
Sum of electronic and thermal Free Energies -400.958222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8965 5.1443 1.9977 5.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0494 -13.0657 -34.1644 3.9025 2.0546 11.5373

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