GENERAL INFO

Title: 000221638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132692
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: -577.262390624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3534 -1.6912 -1.2571 2.1366

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6537 -76.3162 -78.4829 6.9885 6.1137 -8.7769

JOB |

Energies

Energy Value Units
SCF Done: -577.262390465 Eh
Zero-point correction 0.223442 Eh
Thermal correction to Energy 0.236459 Eh
Thermal correction to Enthalpy 0.237403 Eh
Thermal correction to Gibbs Free Energy 0.181670 Eh
Sum of electronic and zero-point Energies -577.038949 Eh
Sum of electronic and thermal Energies -577.025931 Eh
Sum of electronic and thermal Enthalpies -577.024987 Eh
Sum of electronic and thermal Free Energies -577.080721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1571 -1.8814 1.0006 2.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0270 -80.4234 -75.9411 -7.0761 4.0021 9.1971

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