GENERAL INFO

Title: 000043186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -476.679283175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1136 0.1071 1.0876 2.3794

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7645 -44.8773 -63.3852 -4.9490 0.9097 -0.9140

JOB |

Energies

Energy Value Units
SCF Done: -476.679285423 Eh
Zero-point correction 0.148740 Eh
Thermal correction to Energy 0.158760 Eh
Thermal correction to Enthalpy 0.159704 Eh
Thermal correction to Gibbs Free Energy 0.113372 Eh
Sum of electronic and zero-point Energies -476.530546 Eh
Sum of electronic and thermal Energies -476.520525 Eh
Sum of electronic and thermal Enthalpies -476.519581 Eh
Sum of electronic and thermal Free Energies -476.565913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1173 0.1316 1.0778 2.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7084 -44.9351 -63.3325 -4.8784 1.0209 -0.9692

Report data Creative Commons License
This HTML file Creative Commons License