GENERAL INFO

Title: 000233153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.087122489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 -1.5571 1.5310 2.2465

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9823 -72.3939 -77.3068 2.1282 -3.2726 2.6693

JOB |

Energies

Energy Value Units
SCF Done: -576.087179888 Eh
Zero-point correction 0.202178 Eh
Thermal correction to Energy 0.213942 Eh
Thermal correction to Enthalpy 0.214886 Eh
Thermal correction to Gibbs Free Energy 0.162815 Eh
Sum of electronic and zero-point Energies -575.885002 Eh
Sum of electronic and thermal Energies -575.873238 Eh
Sum of electronic and thermal Enthalpies -575.872294 Eh
Sum of electronic and thermal Free Energies -575.924365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7339 1.7018 1.2693 2.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3591 -72.3316 -76.5410 2.6768 2.8220 -2.9457

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