GENERAL INFO

Title: 000140904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.410783343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2400 -1.3672 -1.7611 2.5511

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8555 -89.2805 -75.3894 4.6827 -9.0119 -3.8206

JOB |

Energies

Energy Value Units
SCF Done: -652.410762733 Eh
Zero-point correction 0.226365 Eh
Thermal correction to Energy 0.241126 Eh
Thermal correction to Enthalpy 0.242070 Eh
Thermal correction to Gibbs Free Energy 0.180968 Eh
Sum of electronic and zero-point Energies -652.184398 Eh
Sum of electronic and thermal Energies -652.169637 Eh
Sum of electronic and thermal Enthalpies -652.168693 Eh
Sum of electronic and thermal Free Energies -652.229795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2441 -1.4415 1.6978 2.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1752 -89.5919 -75.1359 -3.9780 -9.5022 3.1064

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