GENERAL INFO

Title: 000141591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -540.117632939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6704 -0.5449 -0.7757 4.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1663 -71.5138 -76.8215 -1.0386 -0.1308 -0.6738

JOB |

Energies

Energy Value Units
SCF Done: -540.117685130 Eh
Zero-point correction 0.227313 Eh
Thermal correction to Energy 0.237617 Eh
Thermal correction to Enthalpy 0.238561 Eh
Thermal correction to Gibbs Free Energy 0.191632 Eh
Sum of electronic and zero-point Energies -539.890373 Eh
Sum of electronic and thermal Energies -539.880068 Eh
Sum of electronic and thermal Enthalpies -539.879124 Eh
Sum of electronic and thermal Free Energies -539.926053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6857 -0.4011 0.7730 4.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2421 -71.4169 -76.8956 0.4276 -0.1084 0.3658

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