GENERAL INFO

Title: 000104833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 3
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: -669.648885256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4833 0.4593 -2.7363 3.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6140 -89.2321 -93.5309 -9.4321 7.8045 6.8833

JOB |

Energies

Energy Value Units
SCF Done: -669.648858240 Eh
Zero-point correction 0.235829 Eh
Thermal correction to Energy 0.251236 Eh
Thermal correction to Enthalpy 0.252180 Eh
Thermal correction to Gibbs Free Energy 0.192496 Eh
Sum of electronic and zero-point Energies -669.413029 Eh
Sum of electronic and thermal Energies -669.397622 Eh
Sum of electronic and thermal Enthalpies -669.396678 Eh
Sum of electronic and thermal Free Energies -669.456362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3825 -0.1134 2.8594 3.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1763 -87.2146 -95.1262 9.2093 -8.1735 6.3305

Report data Creative Commons License
This HTML file Creative Commons License