GENERAL INFO

Title: 000178366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 4
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: -804.847118566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3622 -2.9455 0.0429 3.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8584 -102.6352 -93.6557 -20.6365 -10.6463 -2.5129

JOB |

Energies

Energy Value Units
SCF Done: -804.847091059 Eh
Zero-point correction 0.261520 Eh
Thermal correction to Energy 0.279522 Eh
Thermal correction to Enthalpy 0.280466 Eh
Thermal correction to Gibbs Free Energy 0.215860 Eh
Sum of electronic and zero-point Energies -804.585571 Eh
Sum of electronic and thermal Energies -804.567569 Eh
Sum of electronic and thermal Enthalpies -804.566625 Eh
Sum of electronic and thermal Free Energies -804.631231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5224 1.3572 2.4604 3.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9995 -98.1371 -99.9542 -19.0691 -13.7477 -6.3230

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