GENERAL INFO

Title: 000020378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.207930528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3319 1.9745 1.4397 2.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7207 -76.9259 -75.3658 -3.4183 -6.3930 4.8387

JOB |

Energies

Energy Value Units
SCF Done: -577.207944009 Eh
Zero-point correction 0.221576 Eh
Thermal correction to Energy 0.235193 Eh
Thermal correction to Enthalpy 0.236137 Eh
Thermal correction to Gibbs Free Energy 0.179986 Eh
Sum of electronic and zero-point Energies -576.986368 Eh
Sum of electronic and thermal Energies -576.972751 Eh
Sum of electronic and thermal Enthalpies -576.971807 Eh
Sum of electronic and thermal Free Energies -577.027958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3041 2.0402 1.3514 2.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4330 -76.5774 -75.8509 -3.2617 -5.9130 4.8448

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