GENERAL INFO

Title: 000062777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -766.603054030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9846 -0.8680 0.5321 2.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7961 -108.5193 -101.0339 -0.9729 0.7386 -1.1889

JOB |

Energies

Energy Value Units
SCF Done: -766.603055033 Eh
Zero-point correction 0.244551 Eh
Thermal correction to Energy 0.260096 Eh
Thermal correction to Enthalpy 0.261040 Eh
Thermal correction to Gibbs Free Energy 0.201226 Eh
Sum of electronic and zero-point Energies -766.358504 Eh
Sum of electronic and thermal Energies -766.342959 Eh
Sum of electronic and thermal Enthalpies -766.342015 Eh
Sum of electronic and thermal Free Energies -766.401829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9153 -0.9207 0.6774 2.2305

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6665 -108.4835 -100.9765 -2.0090 1.9159 -0.9968

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