GENERAL INFO

Title: 000208998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 4
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: -1091.98373449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2840 -0.8199 0.8220 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0665 -159.8680 -127.4614 -8.9416 -4.9084 0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1091.98371281 Eh
Zero-point correction 0.380389 Eh
Thermal correction to Energy 0.405383 Eh
Thermal correction to Enthalpy 0.406327 Eh
Thermal correction to Gibbs Free Energy 0.320337 Eh
Sum of electronic and zero-point Energies -1091.603323 Eh
Sum of electronic and thermal Energies -1091.578330 Eh
Sum of electronic and thermal Enthalpies -1091.577386 Eh
Sum of electronic and thermal Free Energies -1091.663376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3145 0.0382 1.0992 2.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8295 -142.9207 -144.0153 -10.2490 3.8443 15.8712

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