GENERAL INFO

Title: 000101253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 5
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: -1126.69398689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7933 3.9285 1.4286 4.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8824 -136.9076 -135.9436 -9.1800 3.4991 2.2271

JOB |

Energies

Energy Value Units
SCF Done: -1126.69398168 Eh
Zero-point correction 0.334918 Eh
Thermal correction to Energy 0.358921 Eh
Thermal correction to Enthalpy 0.359865 Eh
Thermal correction to Gibbs Free Energy 0.280419 Eh
Sum of electronic and zero-point Energies -1126.359064 Eh
Sum of electronic and thermal Energies -1126.335061 Eh
Sum of electronic and thermal Enthalpies -1126.334116 Eh
Sum of electronic and thermal Free Energies -1126.413562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8240 3.9628 -1.2891 4.5489

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1076 -137.4029 -136.5039 9.6176 2.7385 -2.0313

Report data Creative Commons License
This HTML file Creative Commons License