GENERAL INFO

Title: 000209394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -976.503582310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1187 0.5031 -5.2127 5.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6964 -123.6405 -127.9050 5.8414 0.3433 -5.8172

JOB |

Energies

Energy Value Units
SCF Done: -976.503596166 Eh
Zero-point correction 0.329766 Eh
Thermal correction to Energy 0.350524 Eh
Thermal correction to Enthalpy 0.351469 Eh
Thermal correction to Gibbs Free Energy 0.276245 Eh
Sum of electronic and zero-point Energies -976.173830 Eh
Sum of electronic and thermal Energies -976.153072 Eh
Sum of electronic and thermal Enthalpies -976.152128 Eh
Sum of electronic and thermal Free Energies -976.227351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1240 1.1618 -5.1064 5.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9605 -124.0857 -130.1328 5.0031 0.1464 -5.0411

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