GENERAL INFO

Title: 000066159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -804.622066262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5411 -1.5253 -2.5521 3.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3352 -98.1890 -101.9619 -3.3062 1.7947 5.1633

JOB |

Energies

Energy Value Units
SCF Done: -804.621965682 Eh
Zero-point correction 0.249987 Eh
Thermal correction to Energy 0.265448 Eh
Thermal correction to Enthalpy 0.266392 Eh
Thermal correction to Gibbs Free Energy 0.206700 Eh
Sum of electronic and zero-point Energies -804.371978 Eh
Sum of electronic and thermal Energies -804.356518 Eh
Sum of electronic and thermal Enthalpies -804.355574 Eh
Sum of electronic and thermal Free Energies -804.415266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1226 1.2009 -2.7705 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8839 -98.8214 -100.3537 -3.1086 -1.2650 -5.8176

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