GENERAL INFO

Title: 000069322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 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: -475.562263737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0038 0.0001 -2.1555 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3284 -52.0534 -65.1646 0.0000 -7.6036 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -475.562263732 Eh
Zero-point correction 0.128603 Eh
Thermal correction to Energy 0.136543 Eh
Thermal correction to Enthalpy 0.137487 Eh
Thermal correction to Gibbs Free Energy 0.095360 Eh
Sum of electronic and zero-point Energies -475.433661 Eh
Sum of electronic and thermal Energies -475.425720 Eh
Sum of electronic and thermal Enthalpies -475.424776 Eh
Sum of electronic and thermal Free Energies -475.466904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0096 0.0014 -2.1528 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5447 -52.0534 -65.0850 0.0046 -7.2820 0.0049

Report data Creative Commons License
This HTML file Creative Commons License