GENERAL INFO

Title: 000005570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2619
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: -475.509009199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.2113 -1.2327 -0.0121 14.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9455 -52.7243 -58.7713 -7.3823 -0.2448 -0.0312

JOB |

Energies

Energy Value Units
SCF Done: -475.509001431 Eh
Zero-point correction 0.127172 Eh
Thermal correction to Energy 0.134659 Eh
Thermal correction to Enthalpy 0.135603 Eh
Thermal correction to Gibbs Free Energy 0.094462 Eh
Sum of electronic and zero-point Energies -475.381830 Eh
Sum of electronic and thermal Energies -475.374343 Eh
Sum of electronic and thermal Enthalpies -475.373399 Eh
Sum of electronic and thermal Free Energies -475.414540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1347 1.9207 0.0211 14.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8486 -53.3054 -58.7703 -7.6112 0.2189 0.0277

Report data Creative Commons License
This HTML file Creative Commons License