GENERAL INFO

Title: 000201881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 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: -916.305676694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6496 -0.8831 3.6244 4.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6768 -127.1339 -108.5646 -10.7135 -2.6024 -0.5955

JOB |

Energies

Energy Value Units
SCF Done: -916.305643290 Eh
Zero-point correction 0.306882 Eh
Thermal correction to Energy 0.325122 Eh
Thermal correction to Enthalpy 0.326066 Eh
Thermal correction to Gibbs Free Energy 0.255461 Eh
Sum of electronic and zero-point Energies -915.998761 Eh
Sum of electronic and thermal Energies -915.980522 Eh
Sum of electronic and thermal Enthalpies -915.979577 Eh
Sum of electronic and thermal Free Energies -916.050182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0514 0.1599 3.5217 4.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2616 -128.7350 -109.0983 -8.8541 0.9944 4.9393

Report data Creative Commons License
This HTML file Creative Commons License