GENERAL INFO

Title: 000050233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.283108159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9276 -0.5057 -1.1424 1.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0739 -75.8541 -78.3512 -0.8769 -3.8047 -1.0689

JOB |

Energies

Energy Value Units
SCF Done: -577.283114103 Eh
Zero-point correction 0.222530 Eh
Thermal correction to Energy 0.236167 Eh
Thermal correction to Enthalpy 0.237111 Eh
Thermal correction to Gibbs Free Energy 0.180245 Eh
Sum of electronic and zero-point Energies -577.060584 Eh
Sum of electronic and thermal Energies -577.046947 Eh
Sum of electronic and thermal Enthalpies -577.046003 Eh
Sum of electronic and thermal Free Energies -577.102869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9536 0.5031 1.1220 1.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0906 -75.9029 -78.0445 0.7601 3.8856 -1.1086

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