GENERAL INFO

Title: 000231559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.223499163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2148 4.3257 0.0669 4.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4251 -82.0560 -70.9011 -20.2904 -0.3290 -0.1237

JOB |

Energies

Energy Value Units
SCF Done: -577.223501153 Eh
Zero-point correction 0.221740 Eh
Thermal correction to Energy 0.234337 Eh
Thermal correction to Enthalpy 0.235281 Eh
Thermal correction to Gibbs Free Energy 0.180045 Eh
Sum of electronic and zero-point Energies -577.001761 Eh
Sum of electronic and thermal Energies -576.989164 Eh
Sum of electronic and thermal Enthalpies -576.988220 Eh
Sum of electronic and thermal Free Energies -577.043456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1891 -4.3259 -0.1171 4.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1231 -82.5425 -70.9122 -19.5272 -0.5142 -0.3857

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