GENERAL INFO

Title: 000102550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 2
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: -422.635091667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5577 -4.1793 1.5090 5.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0263 -54.0207 -53.4992 6.2245 -1.6506 1.8682

JOB |

Energies

Energy Value Units
SCF Done: -422.635083038 Eh
Zero-point correction 0.154860 Eh
Thermal correction to Energy 0.163923 Eh
Thermal correction to Enthalpy 0.164867 Eh
Thermal correction to Gibbs Free Energy 0.121058 Eh
Sum of electronic and zero-point Energies -422.480223 Eh
Sum of electronic and thermal Energies -422.471160 Eh
Sum of electronic and thermal Enthalpies -422.470216 Eh
Sum of electronic and thermal Free Energies -422.514025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5562 4.0966 -1.7232 5.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0998 -54.1027 -53.6181 -6.2736 1.9390 1.8626

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