GENERAL INFO

Title: 000012507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 1
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: -423.579034246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0880 -1.4905 0.0399 1.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6002 -52.1212 -64.8487 6.7401 -0.1276 -0.3950

JOB |

Energies

Energy Value Units
SCF Done: -423.579036972 Eh
Zero-point correction 0.162505 Eh
Thermal correction to Energy 0.171984 Eh
Thermal correction to Enthalpy 0.172928 Eh
Thermal correction to Gibbs Free Energy 0.127754 Eh
Sum of electronic and zero-point Energies -423.416532 Eh
Sum of electronic and thermal Energies -423.407053 Eh
Sum of electronic and thermal Enthalpies -423.406109 Eh
Sum of electronic and thermal Free Energies -423.451283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1110 -1.4739 0.0011 1.8457

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5500 -52.4978 -64.8616 -6.5558 -0.0030 0.0133

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