GENERAL INFO

Title: 000007473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4380
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: -475.469575236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1103 -0.0001 -0.0383 6.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3785 -54.0802 -59.4074 0.0017 0.3139 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -475.469575311 Eh
Zero-point correction 0.127095 Eh
Thermal correction to Energy 0.135935 Eh
Thermal correction to Enthalpy 0.136879 Eh
Thermal correction to Gibbs Free Energy 0.092434 Eh
Sum of electronic and zero-point Energies -475.342481 Eh
Sum of electronic and thermal Energies -475.333641 Eh
Sum of electronic and thermal Enthalpies -475.332697 Eh
Sum of electronic and thermal Free Energies -475.377141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1101 -0.0003 0.0593 6.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4892 -54.0802 -59.4054 -0.0014 0.2936 0.0005

Report data Creative Commons License
This HTML file Creative Commons License