GENERAL INFO

Title: 000293449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.064740069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2174 0.7887 -0.7073 1.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3660 -74.9846 -76.7466 2.7328 -4.1006 -0.6909

JOB |

Energies

Energy Value Units
SCF Done: -576.064769054 Eh
Zero-point correction 0.200554 Eh
Thermal correction to Energy 0.212140 Eh
Thermal correction to Enthalpy 0.213084 Eh
Thermal correction to Gibbs Free Energy 0.161739 Eh
Sum of electronic and zero-point Energies -575.864215 Eh
Sum of electronic and thermal Energies -575.852629 Eh
Sum of electronic and thermal Enthalpies -575.851685 Eh
Sum of electronic and thermal Free Energies -575.903030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2347 -1.0148 0.2931 1.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4821 -75.4592 -76.1511 4.9003 -0.0099 -0.9681

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